Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09799 -0.84395 -0.91754 C 0.5348 0.40536 -0.61822 C 1.27968 1.51536 0.04854 C 2.72348 1.1048 0.38467 C 2.77852 -0.34113 0.90023 C 2.30384 -1.33187 -0.17715 H 3.35758 1.20065 -0.51769 H 3.80563 -0.5939 1.2186 H 2.07679 -2.3132 0.28844 C -0.83123 0.34574 -0.89136 C -1.95301 1.29666 -0.71949 C -2.52641 0.9263 0.68787 C -2.71595 -0.58874 0.93955 C -1.49697 -1.48135 0.53087 C -1.20659 -1.03938 -0.8669 H -1.6415 2.35369 -0.74525 H -1.84102 1.33203 1.45588 H -2.92913 -0.75206 2.01048 H -0.65417 -1.30943 1.22482 H 3.12726 -1.52449 -0.89653 H 2.14049 -0.43698 1.79984 H 3.14683 1.79476 1.13625 H 0.7454 1.81469 0.97356 H -1.75816 -2.54923 0.60123 H -3.60648 -0.93699 0.38387 H -3.49453 1.43908 0.82329 H -2.72862 1.16785 -1.49688 H 1.27888 2.41022 -0.60551 H -1.78668 -1.48337 -1.66174 H 0.8325 -1.42018 -1.79905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097991 -0.843946 -0.917540 2 6 0 0.534801 0.405363 -0.618223 3 6 0 1.279677 1.515360 0.048539 4 6 0 2.723478 1.104801 0.384669 5 6 0 2.778519 -0.341130 0.900230 6 6 0 2.303845 -1.331870 -0.177147 7 1 0 3.357578 1.200650 -0.517687 8 1 0 3.805628 -0.593903 1.218601 9 1 0 2.076794 -2.313203 0.288439 10 6 0 -0.831226 0.345743 -0.891361 11 6 0 -1.953005 1.296661 -0.719488 12 6 0 -2.526407 0.926296 0.687871 13 6 0 -2.715953 -0.588740 0.939552 14 6 0 -1.496973 -1.481346 0.530871 15 6 0 -1.206590 -1.039379 -0.866902 16 1 0 -1.641501 2.353687 -0.745245 17 1 0 -1.841023 1.332028 1.455875 18 1 0 -2.929126 -0.752064 2.010475 19 1 0 -0.654169 -1.309425 1.224817 20 1 0 3.127263 -1.524491 -0.896526 21 1 0 2.140494 -0.436981 1.799836 22 1 0 3.146827 1.794759 1.136245 23 1 0 0.745400 1.814694 0.973560 24 1 0 -1.758164 -2.549234 0.601227 25 1 0 -3.606480 -0.936986 0.383869 26 1 0 -3.494527 1.439082 0.823286 27 1 0 -2.728624 1.167846 -1.496884 28 1 0 1.278876 2.410221 -0.605514 29 1 0 -1.786684 -1.483371 -1.661744 30 1 0 0.832496 -1.420184 -1.799051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402693 0.000000 3 C 2.555904 1.493822 0.000000 4 C 2.852292 2.507053 1.538214 0.000000 5 C 2.526121 2.810200 2.533468 1.536082 0.000000 6 C 1.496775 2.518341 3.034234 2.535566 1.538708 7 H 3.073433 2.934392 2.176540 1.107030 2.173220 8 H 3.457878 3.882108 3.492630 2.179928 1.104630 9 H 2.138026 3.254286 3.918015 3.479973 2.180775 10 C 2.266699 1.394342 2.589851 3.852316 4.088013 11 C 3.732291 2.644588 3.329854 4.808894 5.262430 12 C 4.341355 3.368716 3.904103 5.261662 5.458361 13 C 4.249716 3.739292 4.602847 5.723931 5.500189 14 C 3.039410 3.001365 4.113718 4.951943 4.440310 15 C 2.313407 2.276305 3.680523 4.648588 4.414907 16 H 4.214185 2.923763 3.141045 4.678618 5.431961 17 H 4.359560 3.287116 3.428261 4.694016 4.944529 18 H 4.979898 4.499831 5.167633 6.167911 5.829127 19 H 2.806498 2.784052 3.619779 4.235898 3.581382 20 H 2.140450 3.243863 3.680681 2.952572 2.179518 21 H 2.938803 3.022384 2.760377 2.172478 1.107048 22 H 3.921546 3.439660 2.178857 1.104596 2.180224 23 H 3.281607 2.136431 1.109377 2.182552 2.964208 24 H 3.656813 3.933750 5.104397 5.786535 5.054366 25 H 4.882046 4.467247 5.477315 6.651110 6.433497 26 H 5.416079 4.402500 4.837259 6.242413 6.521210 27 H 4.361872 3.464588 4.309939 5.767983 6.192882 28 H 3.274093 2.138519 1.108405 2.184367 3.476511 29 H 3.046975 3.169471 4.617361 5.588202 5.358125 30 H 1.086094 2.194447 3.497282 3.836665 3.498211 6 7 8 9 10 6 C 0.000000 7 H 2.764051 0.000000 8 H 2.179004 2.536901 0.000000 9 H 1.109656 3.825887 2.609609 0.000000 10 C 3.626728 4.291454 5.180279 4.113211 0.000000 11 C 5.032304 5.315283 6.363354 5.503300 1.480599 12 C 5.401750 6.012480 6.533555 5.642992 2.388442 13 C 5.195924 6.497172 6.527550 5.134992 2.788852 14 C 3.869089 5.644399 5.420157 3.677305 2.409194 15 C 3.589494 5.096206 5.447027 3.706488 1.435291 16 H 5.428796 5.135374 6.497399 6.055913 2.170192 17 H 5.190669 5.562163 5.970777 5.477217 2.738972 18 H 5.701390 7.051762 6.782993 5.519221 3.745266 19 H 3.273508 5.042907 4.516835 3.056556 2.692423 20 H 1.110237 2.760970 2.408305 1.769094 4.378063 21 H 2.176229 3.087724 1.770630 2.410101 4.084889 22 H 3.494485 1.769992 2.479215 4.328868 4.694224 23 H 3.695097 3.069909 3.902099 4.391074 2.849824 24 H 4.311352 6.440840 5.929608 3.854925 3.386432 25 H 5.950010 7.340327 7.466849 5.848306 3.312648 26 H 6.503857 6.986158 7.588252 6.738347 3.350907 27 H 5.772004 6.164557 7.292055 6.196541 2.154676 28 H 3.903499 2.406611 4.328583 4.873044 2.965857 29 H 4.354240 5.914074 6.353070 4.406620 2.202736 30 H 2.191629 3.858329 4.316072 2.589088 2.590438 11 12 13 14 15 11 C 0.000000 12 C 1.564167 0.000000 13 C 2.624736 1.547451 0.000000 14 C 3.080371 2.623190 1.565145 0.000000 15 C 2.456817 2.832510 2.396775 1.494465 0.000000 16 H 1.102271 2.207787 3.556805 4.044359 3.422988 17 H 2.178530 1.106436 2.172888 2.981455 3.379552 18 H 3.550040 2.174478 1.104080 2.184523 3.365855 19 H 3.501283 2.965137 2.202661 1.105186 2.180225 20 H 5.813722 6.362441 6.195965 4.839719 4.361020 21 H 5.109720 4.987480 4.934389 3.991508 4.321730 22 H 5.449783 5.756809 6.331820 5.715262 5.567511 23 H 3.227408 3.402292 4.214097 4.010996 3.917052 24 H 4.071015 3.560479 2.208022 1.101615 2.176993 25 H 2.990076 2.175039 1.105937 2.183565 2.708207 26 H 2.185572 1.103876 2.175260 3.550300 3.772819 27 H 1.105677 2.207350 3.003660 3.556258 2.754144 28 H 3.420243 4.284280 5.228734 4.913349 4.259766 29 H 2.940083 3.445922 2.903558 2.211673 1.079542 30 H 4.038034 4.793014 4.558809 3.295255 2.274156 16 17 18 19 20 16 H 0.000000 17 H 2.434856 0.000000 18 H 4.347144 2.415572 0.000000 19 H 4.274852 2.905045 2.470494 0.000000 20 H 6.148517 6.194946 6.762185 4.341149 0.000000 21 H 5.344974 4.370375 5.083768 2.983613 3.070303 22 H 5.174987 5.019455 6.645885 4.908296 3.892295 23 H 2.990335 2.674916 4.600607 3.432498 4.507843 24 H 5.085787 3.975108 2.566506 1.773357 5.211599 25 H 3.995569 3.068299 1.771680 3.092256 6.879525 26 H 2.594320 1.773614 2.555429 3.972801 7.455778 27 H 1.775674 3.087649 4.003476 4.224676 6.473061 28 H 2.924264 3.891734 5.877987 4.574116 4.356969 29 H 3.947665 4.201068 3.914738 3.105653 4.973341 30 H 4.633926 5.031592 5.395245 3.371382 2.468074 21 22 23 24 25 21 H 0.000000 22 H 2.536478 0.000000 23 H 2.774718 2.407014 0.000000 24 H 4.593235 6.573846 5.044832 0.000000 25 H 5.939922 7.323637 5.182503 2.462288 0.000000 26 H 6.018864 6.658230 4.259184 4.355563 2.418950 27 H 6.095256 6.468950 4.311653 4.377276 2.956041 28 H 3.825527 2.627120 1.769950 5.939363 6.004113 29 H 5.338557 6.550909 4.922754 2.501583 2.791904 30 H 3.953421 4.930309 4.261384 3.707777 4.970224 26 27 28 29 30 26 H 0.000000 27 H 2.458326 0.000000 28 H 5.076412 4.289300 0.000000 29 H 4.199147 2.818400 5.066886 0.000000 30 H 5.811642 4.412571 4.036804 2.623538 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7133029 0.6686788 0.5901937 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2588523104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880360325452E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=4.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.77D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.65D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.49D-06 Max=5.75D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.89D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.69D-07 Max=2.56D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=3.08D-08 Max=3.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=4.60D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09786 -1.06090 -0.98081 -0.96122 -0.93615 Alpha occ. eigenvalues -- -0.88205 -0.80674 -0.77956 -0.73987 -0.73154 Alpha occ. eigenvalues -- -0.67861 -0.62405 -0.60243 -0.56713 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52792 -0.52491 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48204 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41844 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39774 -0.32960 -0.27310 Alpha virt. eigenvalues -- 0.00562 0.06462 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17882 Alpha virt. eigenvalues -- 0.18597 0.18857 0.20005 0.20785 0.21254 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22388 0.22491 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23093 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24224 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.000956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.266700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244991 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859704 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.068228 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244965 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244142 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.255056 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.235704 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188337 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867024 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870391 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.855527 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861247 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867688 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877481 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859346 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874591 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.870957 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.876835 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858102 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859386 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874158 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853209 Mulliken charges: 1 1 C -0.125133 2 C -0.000956 3 C -0.266700 4 C -0.244991 5 C -0.242777 6 C -0.277149 7 H 0.133104 8 H 0.121718 9 H 0.140296 10 C -0.068228 11 C -0.244965 12 C -0.244142 13 C -0.255056 14 C -0.235704 15 C -0.188337 16 H 0.132976 17 H 0.129609 18 H 0.124962 19 H 0.144473 20 H 0.138753 21 H 0.132312 22 H 0.122519 23 H 0.140654 24 H 0.125409 25 H 0.129043 26 H 0.123165 27 H 0.141898 28 H 0.140614 29 H 0.125842 30 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C -0.000956 3 C 0.014568 4 C 0.010632 5 C 0.011253 6 C 0.001900 10 C -0.068228 11 C 0.029909 12 C 0.008631 13 C -0.001052 14 C 0.034178 15 C -0.062495 APT charges: 1 1 C -0.125133 2 C -0.000956 3 C -0.266700 4 C -0.244991 5 C -0.242777 6 C -0.277149 7 H 0.133104 8 H 0.121718 9 H 0.140296 10 C -0.068228 11 C -0.244965 12 C -0.244142 13 C -0.255056 14 C -0.235704 15 C -0.188337 16 H 0.132976 17 H 0.129609 18 H 0.124962 19 H 0.144473 20 H 0.138753 21 H 0.132312 22 H 0.122519 23 H 0.140654 24 H 0.125409 25 H 0.129043 26 H 0.123165 27 H 0.141898 28 H 0.140614 29 H 0.125842 30 H 0.146791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C -0.000956 3 C 0.014568 4 C 0.010632 5 C 0.011253 6 C 0.001900 10 C -0.068228 11 C 0.029909 12 C 0.008631 13 C -0.001052 14 C 0.034178 15 C -0.062495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0223 Y= 0.1127 Z= 1.0577 Tot= 1.0639 N-N= 4.162588523104D+02 E-N=-7.487215005510D+02 KE=-4.355534803929D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.791 0.116 71.466 1.749 2.733 47.799 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000366 -0.000002795 -0.000002052 2 6 -0.000051668 -0.000003448 -0.000014127 3 6 0.000012241 -0.000003725 0.000003012 4 6 0.000006115 -0.000004990 0.000012503 5 6 -0.000007866 0.000000814 -0.000007329 6 6 -0.000006812 -0.000004307 -0.000005508 7 1 -0.000000569 0.000001045 -0.000001694 8 1 -0.000001243 0.000000181 0.000000242 9 1 0.000005041 0.000004198 0.000003184 10 6 0.000013327 0.000079282 0.000001454 11 6 -0.000001688 0.000012999 0.000003655 12 6 -0.000002633 -0.000002230 -0.000004916 13 6 0.000003585 -0.000000345 0.000001188 14 6 -0.000004143 -0.000000957 0.000005414 15 6 0.000008520 -0.000074959 0.000008679 16 1 0.000000559 -0.000000343 0.000000435 17 1 -0.000000124 0.000000478 -0.000000789 18 1 0.000000036 0.000001563 -0.000000175 19 1 -0.000003281 -0.000002473 0.000001950 20 1 -0.000004296 -0.000001793 -0.000003023 21 1 -0.000000724 0.000001622 -0.000003954 22 1 0.000003512 -0.000001695 -0.000000497 23 1 -0.000000908 0.000003304 -0.000000123 24 1 -0.000000491 0.000000377 -0.000001392 25 1 0.000001476 -0.000000561 -0.000000190 26 1 -0.000000139 -0.000001654 0.000000511 27 1 -0.000001309 0.000001384 0.000000033 28 1 0.000002441 -0.000001938 -0.000002346 29 1 0.000008027 0.000002406 0.000001834 30 1 0.000022647 -0.000001440 0.000004020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079282 RMS 0.000013664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1784 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107411 -0.838716 -0.891087 2 6 0 0.537886 0.401276 -0.591198 3 6 0 1.278981 1.514731 0.075553 4 6 0 2.723915 1.106755 0.411191 5 6 0 2.781351 -0.339137 0.926916 6 6 0 2.310953 -1.328989 -0.152446 7 1 0 3.357413 1.203198 -0.491541 8 1 0 3.808305 -0.589978 1.247086 9 1 0 2.080331 -2.310537 0.311661 10 6 0 -0.833039 0.342493 -0.867756 11 6 0 -1.951607 1.298253 -0.695692 12 6 0 -2.525225 0.927570 0.712937 13 6 0 -2.715213 -0.587347 0.966433 14 6 0 -1.496415 -1.481491 0.555562 15 6 0 -1.223271 -1.033672 -0.843293 16 1 0 -1.637674 2.354354 -0.720388 17 1 0 -1.839806 1.333800 1.480521 18 1 0 -2.926322 -0.750103 2.037678 19 1 0 -0.650805 -1.308028 1.245230 20 1 0 3.135682 -1.522730 -0.869742 21 1 0 2.141731 -0.436609 1.825208 22 1 0 3.146610 1.797417 1.162371 23 1 0 0.744450 1.814434 1.000013 24 1 0 -1.757007 -2.549185 0.627332 25 1 0 -3.606730 -0.935733 0.412430 26 1 0 -3.493237 1.440667 0.847499 27 1 0 -2.728925 1.171856 -1.471762 28 1 0 1.276523 2.408349 -0.580190 29 1 0 -1.818557 -1.469507 -1.631614 30 1 0 0.818880 -1.434076 -1.753827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397094 0.000000 3 C 2.550008 1.494510 0.000000 4 C 2.844972 2.506234 1.538483 0.000000 5 C 2.521268 2.808206 2.533527 1.536188 0.000000 6 C 1.494815 2.515967 3.033758 2.533983 1.538214 7 H 3.064565 2.933044 2.176816 1.107044 2.173169 8 H 3.453764 3.880402 3.492817 2.180259 1.104565 9 H 2.135283 3.247803 3.915429 3.478791 2.180914 10 C 2.271815 1.399776 2.593183 3.856387 4.092589 11 C 3.736631 2.648219 3.328421 4.808572 5.264485 12 C 4.346113 3.370519 3.901667 5.260858 5.459861 13 C 4.257467 3.739819 4.600651 5.723844 5.502308 14 C 3.047271 2.999708 4.112247 4.952882 4.443215 15 C 2.339310 2.285673 3.687804 4.662127 4.433172 16 H 4.214299 2.926476 3.137733 4.675513 5.431048 17 H 4.362389 3.288623 3.425420 4.692820 4.945735 18 H 4.985631 4.498600 5.163718 6.165919 5.829256 19 H 2.806319 2.776180 3.613888 4.232674 3.580471 20 H 2.140610 3.244677 3.683352 2.953732 2.180464 21 H 2.934240 3.018839 2.759231 2.172637 1.107043 22 H 3.914616 3.439426 2.179248 1.104516 2.180301 23 H 3.278293 2.138139 1.109131 2.183072 2.965161 24 H 3.665541 3.931485 5.102656 5.787165 5.056754 25 H 4.892003 4.469083 5.476170 6.651978 6.436475 26 H 5.420722 4.404558 4.834817 6.241380 6.522612 27 H 4.370018 3.470049 4.309879 5.769160 6.196765 28 H 3.266295 2.138702 1.108403 2.184473 3.476284 29 H 3.083435 3.183570 4.627617 5.607515 5.383584 30 H 1.087209 2.190703 3.500540 3.843473 3.498081 6 7 8 9 10 6 C 0.000000 7 H 2.760803 0.000000 8 H 2.178736 2.538032 0.000000 9 H 1.109964 3.823925 2.611750 0.000000 10 C 3.631833 4.294443 5.184991 4.113067 0.000000 11 C 5.036561 5.313795 6.365250 5.504058 1.481310 12 C 5.406438 6.011004 6.534667 5.644245 2.388388 13 C 5.202333 6.496809 6.529553 5.137641 2.787729 14 C 3.875640 5.644787 5.423380 3.679662 2.406827 15 C 3.613201 5.109793 5.466563 3.725331 1.430633 16 H 5.429662 5.131123 6.496055 6.053915 2.171805 17 H 5.194789 5.560321 5.971313 5.478586 2.740560 18 H 5.706208 7.049657 6.782764 5.520930 3.743948 19 H 3.275050 5.038695 4.516555 3.055435 2.687403 20 H 1.110057 2.760957 2.409027 1.769214 4.385180 21 H 2.176256 3.087746 1.770654 2.409605 4.087579 22 H 3.493061 1.770016 2.478845 4.328503 4.698491 23 H 3.696377 3.070166 3.902494 4.390193 2.853706 24 H 4.318013 6.441238 5.932562 3.857689 3.383904 25 H 5.957576 7.341081 7.469869 5.851744 3.311510 26 H 6.508418 6.984327 7.589184 6.739682 3.350334 27 H 5.778858 6.164846 7.295997 6.199726 2.155702 28 H 3.901372 2.406315 4.328836 4.869229 2.966598 29 H 4.388683 5.935806 6.381385 4.436776 2.199562 30 H 2.191289 3.872045 4.319102 2.574041 2.582665 11 12 13 14 15 11 C 0.000000 12 C 1.565465 0.000000 13 C 2.627022 1.547685 0.000000 14 C 3.082177 2.624270 1.566454 0.000000 15 C 2.447475 2.821951 2.387511 1.493970 0.000000 16 H 1.102049 2.208592 3.558098 4.044961 3.415487 17 H 2.179373 1.106349 2.172886 2.983174 3.374189 18 H 3.552062 2.174949 1.103912 2.185459 3.358689 19 H 3.500281 2.965583 2.204288 1.104891 2.182869 20 H 5.819686 6.368258 6.203180 4.846598 4.386381 21 H 5.110783 4.987846 4.934584 3.992478 4.335968 22 H 5.449164 5.755722 6.331387 5.716391 5.579750 23 H 3.226544 3.399958 4.211763 4.010253 3.921914 24 H 4.073211 3.561645 2.209515 1.101377 2.178163 25 H 2.993002 2.175283 1.105936 2.184438 2.695795 26 H 2.185942 1.103822 2.175387 3.551272 3.759505 27 H 1.105659 2.207732 3.006623 3.559407 2.743415 28 H 3.415623 4.279973 5.224959 4.910190 4.262124 29 H 2.924747 3.426700 2.886528 2.210805 1.079707 30 H 4.032477 4.779679 4.539447 3.270492 2.271514 16 17 18 19 20 16 H 0.000000 17 H 2.434417 0.000000 18 H 4.348011 2.415284 0.000000 19 H 4.272072 2.906603 2.473304 0.000000 20 H 6.151342 6.199917 6.767417 4.342429 0.000000 21 H 5.343541 4.371018 5.082183 2.982282 3.070887 22 H 5.171492 5.018018 6.643532 4.906222 3.892682 23 H 2.987608 2.672129 4.596539 3.428796 4.511168 24 H 5.086776 3.976476 2.567697 1.773683 5.218548 25 H 3.998141 3.068162 1.771678 3.093485 6.888298 26 H 2.595421 1.773688 2.556833 3.974032 7.461447 27 H 1.775864 3.087512 4.006128 4.224979 6.482039 28 H 2.918067 3.887504 5.873071 4.567079 4.358175 29 H 3.935093 4.188599 3.899793 3.109011 5.012760 30 H 4.631938 5.019039 5.373069 3.342186 2.481338 21 22 23 24 25 21 H 0.000000 22 H 2.537717 0.000000 23 H 2.774984 2.407701 0.000000 24 H 4.593261 6.574548 5.043546 0.000000 25 H 5.940527 7.323941 5.180872 2.463917 0.000000 26 H 6.019380 6.656874 4.256871 4.356821 2.418562 27 H 6.097578 6.469304 4.311254 4.381435 2.960178 28 H 3.824697 2.628113 1.769993 5.936123 6.001195 29 H 5.357273 6.567498 4.927345 2.504462 2.767777 30 H 3.943902 4.936100 4.259342 3.680840 4.952478 26 27 28 29 30 26 H 0.000000 27 H 2.456706 0.000000 28 H 5.072013 4.285724 0.000000 29 H 4.173687 2.798414 5.071763 0.000000 30 H 5.798741 4.411050 4.043648 2.640505 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150475 0.6674767 0.5895123 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2111712898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000530 0.002266 0.048727 Rot= 1.000000 0.000057 -0.000038 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879096795964E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.91D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.63D-03 Max=3.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.96D-04 Max=4.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.29D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.44D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.40D-06 Max=5.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.80D-07 Max=1.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 81 RMS=1.42D-07 Max=2.09D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.83D-08 Max=3.58D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-09 Max=4.72D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428060 0.000397574 -0.000043499 2 6 0.000391505 -0.000810123 0.000254417 3 6 -0.000209473 -0.000344857 0.000231744 4 6 0.000004421 0.000147186 0.000183920 5 6 0.000464376 0.000164048 0.000195661 6 6 0.001300512 0.000291189 -0.000189240 7 1 -0.000011073 0.000023350 0.000006392 8 1 0.000033719 0.000045719 0.000045907 9 1 0.000063258 0.000031709 -0.000035882 10 6 -0.000430113 -0.000765196 -0.000407319 11 6 0.000185568 0.000094673 -0.000324013 12 6 0.000140346 0.000027326 -0.000123167 13 6 0.000075903 0.000031566 0.000247441 14 6 -0.000052493 -0.000250905 -0.000235381 15 6 -0.003074989 0.000742450 -0.000376730 16 1 0.000056923 -0.000011103 -0.000013417 17 1 0.000012927 0.000010375 -0.000017823 18 1 0.000037835 0.000016246 0.000025416 19 1 0.000044284 0.000000156 -0.000104429 20 1 0.000122163 0.000012660 0.000017846 21 1 0.000014149 -0.000012092 -0.000010661 22 1 -0.000008121 0.000022637 0.000006929 23 1 -0.000026140 -0.000025586 0.000010362 24 1 0.000012608 -0.000015612 0.000006259 25 1 -0.000010953 0.000000674 0.000050191 26 1 0.000013477 0.000004316 -0.000020785 27 1 -0.000007527 0.000050195 -0.000008422 28 1 -0.000040069 -0.000049178 -0.000003513 29 1 -0.000458610 0.000245133 0.000145647 30 1 -0.000072473 -0.000074529 0.000486150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074989 RMS 0.000440901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001275 at pt 17 Maximum DWI gradient std dev = 0.042670254 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 0.17839 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115857 -0.835471 -0.890101 2 6 0 0.540294 0.396081 -0.589882 3 6 0 1.277743 1.512761 0.076881 4 6 0 2.723876 1.107646 0.412185 5 6 0 2.784032 -0.338171 0.928008 6 6 0 2.318193 -1.327187 -0.153454 7 1 0 3.356764 1.204845 -0.490923 8 1 0 3.810818 -0.586853 1.250153 9 1 0 2.084959 -2.309127 0.309131 10 6 0 -0.835332 0.338084 -0.869981 11 6 0 -1.950545 1.298821 -0.697539 12 6 0 -2.524407 0.927744 0.712269 13 6 0 -2.714829 -0.587075 0.967890 14 6 0 -1.496723 -1.482970 0.554299 15 6 0 -1.240426 -1.029154 -0.845378 16 1 0 -1.633817 2.353892 -0.721058 17 1 0 -1.838953 1.334540 1.479406 18 1 0 -2.923412 -0.748995 2.039591 19 1 0 -0.647846 -1.308267 1.239199 20 1 0 3.144074 -1.521243 -0.868986 21 1 0 2.142684 -0.437499 1.824852 22 1 0 3.145741 1.799122 1.162961 23 1 0 0.742832 1.812682 1.000785 24 1 0 -1.756735 -2.550444 0.627498 25 1 0 -3.607704 -0.935551 0.416116 26 1 0 -3.492342 1.441081 0.846010 27 1 0 -2.729516 1.175298 -1.472369 28 1 0 1.273650 2.405228 -0.580419 29 1 0 -1.851516 -1.455959 -1.626614 30 1 0 0.807326 -1.447816 -1.734452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392165 0.000000 3 C 2.544692 1.495118 0.000000 4 C 2.838552 2.505692 1.538780 0.000000 5 C 2.517069 2.806684 2.533628 1.536255 0.000000 6 C 1.493333 2.514169 3.033298 2.532379 1.537764 7 H 3.056780 2.931961 2.177048 1.107067 2.173082 8 H 3.450408 3.879203 3.493052 2.180588 1.104496 9 H 2.132833 3.242277 3.913102 3.477524 2.180912 10 C 2.277010 1.405050 2.596440 3.860587 4.097545 11 C 3.741003 2.651567 3.326761 4.808143 5.266722 12 C 4.350636 3.372040 3.899014 5.259932 5.461557 13 C 4.264738 3.740197 4.598243 5.723670 5.504636 14 C 3.054688 2.998237 4.110961 4.954285 4.446918 15 C 2.364652 2.295111 3.695006 4.675796 4.451810 16 H 4.214418 2.928650 3.133910 4.671921 5.429918 17 H 4.365137 3.289906 3.422373 4.691466 4.947120 18 H 4.990618 4.496953 5.159213 6.163394 5.829177 19 H 2.805014 2.768035 3.607919 4.229550 3.579904 20 H 2.141120 3.245567 3.685517 2.954492 2.181393 21 H 2.929799 3.015535 2.758086 2.172760 1.107033 22 H 3.908526 3.439380 2.179676 1.104434 2.180381 23 H 3.275258 2.139627 1.108911 2.183589 2.966136 24 H 3.673693 3.929423 5.101066 5.788252 5.059943 25 H 4.901861 4.471148 5.475117 6.653087 6.439967 26 H 5.425151 4.406355 4.832226 6.240252 6.524211 27 H 4.378256 3.475287 4.309546 5.770234 6.200936 28 H 3.259284 2.138825 1.108403 2.184521 3.476038 29 H 3.119737 3.197752 4.637614 5.626987 5.409607 30 H 1.087697 2.186619 3.502461 3.848584 3.496765 6 7 8 9 10 6 C 0.000000 7 H 2.757482 0.000000 8 H 2.178564 2.539231 0.000000 9 H 1.110220 3.821724 2.613492 0.000000 10 C 3.637480 4.297515 5.190105 4.114138 0.000000 11 C 5.041237 5.312160 6.367305 5.505993 1.482043 12 C 5.411558 6.009378 6.535931 5.646778 2.388343 13 C 5.209269 6.496411 6.531749 5.141730 2.786789 14 C 3.883138 5.645633 5.427451 3.683896 2.404631 15 C 3.637492 5.123529 5.486524 3.745585 1.426199 16 H 5.430552 5.126321 6.494436 6.052630 2.173301 17 H 5.199316 5.558282 5.971953 5.481144 2.742225 18 H 5.711232 7.047099 6.782283 5.523793 3.742649 19 H 3.276771 5.034477 4.516663 3.055319 2.682212 20 H 1.109830 2.760386 2.410058 1.769306 4.392354 21 H 2.176245 3.087733 1.770666 2.409094 4.090505 22 H 3.491647 1.770035 2.478469 4.328048 4.702811 23 H 3.697676 3.070391 3.902883 4.389647 2.857413 24 H 4.325654 6.442122 5.936416 3.862409 3.381570 25 H 5.966074 7.342195 7.473398 5.857010 3.310926 26 H 6.513413 6.982367 7.590256 6.742298 3.349765 27 H 5.786306 6.164975 7.300224 6.204364 2.156787 28 H 3.899268 2.405887 4.329060 4.865662 2.967278 29 H 4.424167 5.957840 6.410395 4.468874 2.196296 30 H 2.190165 3.883633 4.320890 2.559381 2.575864 11 12 13 14 15 11 C 0.000000 12 C 1.566707 0.000000 13 C 2.629522 1.547992 0.000000 14 C 3.084058 2.625382 1.567632 0.000000 15 C 2.438358 2.811462 2.378496 1.493565 0.000000 16 H 1.101837 2.209406 3.559553 4.045595 3.408109 17 H 2.180096 1.106268 2.172881 2.985181 3.368962 18 H 3.554138 2.175418 1.103752 2.186379 3.351713 19 H 3.499269 2.966291 2.205934 1.104627 2.185068 20 H 5.825573 6.374134 6.210759 4.854298 4.412092 21 H 5.111925 4.988333 4.934793 3.994070 4.350358 22 H 5.448292 5.754389 6.330740 5.717960 5.592051 23 H 3.225312 3.397235 4.208958 4.009523 3.926533 24 H 4.075552 3.562906 2.211025 1.101120 2.179510 25 H 2.996468 2.175571 1.105946 2.185178 2.684052 26 H 2.186302 1.103766 2.175499 3.552135 3.746195 27 H 1.105629 2.208166 3.010156 3.562802 2.733151 28 H 3.410761 4.275422 5.221025 4.907203 4.264476 29 H 2.908917 3.406640 2.869098 2.209749 1.079779 30 H 4.028034 4.767617 4.522069 3.247809 2.271348 16 17 18 19 20 16 H 0.000000 17 H 2.433763 0.000000 18 H 4.348810 2.414741 0.000000 19 H 4.269210 2.908756 2.476209 0.000000 20 H 6.153600 6.204918 6.772782 4.343785 0.000000 21 H 5.341861 4.371829 5.080204 2.981322 3.071489 22 H 5.167347 5.016289 6.640482 4.904384 3.892767 23 H 2.984311 2.668953 4.591585 3.425076 4.514097 24 H 5.087850 3.978141 2.569116 1.773927 5.226533 25 H 4.001228 3.067960 1.771646 3.094696 6.897900 26 H 2.596736 1.773763 2.558271 3.975508 7.467168 27 H 1.775981 3.087303 4.009285 4.225405 6.491107 28 H 2.911319 3.882982 5.867615 4.559956 4.358777 29 H 3.922039 4.175453 3.884562 3.111836 5.053136 30 H 4.630240 5.007313 5.352585 3.313549 2.492953 21 22 23 24 25 21 H 0.000000 22 H 2.539035 0.000000 23 H 2.775245 2.408414 0.000000 24 H 4.593872 6.575692 5.042226 0.000000 25 H 5.941342 7.324291 5.178975 2.465491 0.000000 26 H 6.020026 6.655283 4.254261 4.358021 2.417953 27 H 6.100091 6.469371 4.310447 4.385989 2.965345 28 H 3.823826 2.628966 1.770053 5.933042 5.998458 29 H 5.376198 6.584061 4.931317 2.507569 2.743678 30 H 3.933518 4.940222 4.256352 3.656366 4.937596 26 27 28 29 30 26 H 0.000000 27 H 2.455081 0.000000 28 H 5.067441 4.281780 0.000000 29 H 4.147170 2.778163 5.076412 0.000000 30 H 5.787198 4.411198 4.049098 2.661041 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7166639 0.6662247 0.5887802 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1553739513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000252 0.000072 0.000239 Rot= 1.000000 0.000048 -0.000038 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875615992126E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.85D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.84D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.35D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.35D-06 Max=5.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.27D-07 Max=8.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 76 RMS=1.11D-07 Max=1.20D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 15 RMS=1.87D-08 Max=2.51D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=4.62D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002523380 0.000743868 0.000161739 2 6 0.000703004 -0.001509418 0.000433285 3 6 -0.000411041 -0.000625579 0.000409060 4 6 -0.000022086 0.000295409 0.000318585 5 6 0.000872879 0.000317214 0.000357856 6 6 0.002342467 0.000560475 -0.000325092 7 1 -0.000018533 0.000045107 0.000016986 8 1 0.000067037 0.000085818 0.000080850 9 1 0.000129568 0.000039675 -0.000069850 10 6 -0.000703069 -0.001420964 -0.000717566 11 6 0.000353333 0.000169333 -0.000570809 12 6 0.000268119 0.000067908 -0.000214595 13 6 0.000131906 0.000082047 0.000478760 14 6 -0.000153365 -0.000462611 -0.000457754 15 6 -0.005413781 0.001410854 -0.000684468 16 1 0.000105429 -0.000016759 -0.000019950 17 1 0.000023832 0.000019828 -0.000030405 18 1 0.000078434 0.000031043 0.000051267 19 1 0.000078527 -0.000006149 -0.000183011 20 1 0.000226189 0.000044911 0.000023037 21 1 0.000029700 -0.000024963 -0.000010379 22 1 -0.000026035 0.000046984 0.000015769 23 1 -0.000046405 -0.000053850 0.000020288 24 1 0.000009351 -0.000031240 0.000004161 25 1 -0.000027000 0.000005782 0.000102951 26 1 0.000024949 0.000011777 -0.000038789 27 1 -0.000009531 0.000093210 -0.000015702 28 1 -0.000079015 -0.000082101 -0.000000963 29 1 -0.000837308 0.000404999 0.000206417 30 1 -0.000220936 -0.000242607 0.000658320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413781 RMS 0.000785120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001340 at pt 14 Maximum DWI gradient std dev = 0.025099663 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.35674 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123932 -0.832776 -0.888987 2 6 0 0.542585 0.390959 -0.588599 3 6 0 1.276395 1.510734 0.078205 4 6 0 2.723762 1.108633 0.413221 5 6 0 2.786881 -0.337105 0.929138 6 6 0 2.325708 -1.325330 -0.154479 7 1 0 3.356061 1.206677 -0.490232 8 1 0 3.813535 -0.583473 1.253240 9 1 0 2.090467 -2.307827 0.306484 10 6 0 -0.837531 0.333654 -0.872266 11 6 0 -1.949371 1.299396 -0.699353 12 6 0 -2.523518 0.927977 0.711581 13 6 0 -2.714415 -0.586756 0.969490 14 6 0 -1.497311 -1.484496 0.552815 15 6 0 -1.257567 -1.024604 -0.847509 16 1 0 -1.629688 2.353389 -0.721697 17 1 0 -1.838023 1.335347 1.478264 18 1 0 -2.920172 -0.747728 2.041720 19 1 0 -0.644873 -1.308698 1.232624 20 1 0 3.152706 -1.519128 -0.868423 21 1 0 2.143851 -0.438457 1.824538 22 1 0 3.144637 1.801005 1.163613 23 1 0 0.741049 1.810601 1.001635 24 1 0 -1.756719 -2.551740 0.627470 25 1 0 -3.608888 -0.935255 0.420292 26 1 0 -3.491370 1.441566 0.844500 27 1 0 -2.729924 1.178936 -1.473018 28 1 0 1.270575 2.402203 -0.580427 29 1 0 -1.884725 -1.441866 -1.621303 30 1 0 0.796864 -1.460845 -1.715342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387705 0.000000 3 C 2.539831 1.495660 0.000000 4 C 2.832714 2.505242 1.539089 0.000000 5 C 2.513298 2.805436 2.533804 1.536331 0.000000 6 C 1.492105 2.512695 3.032896 2.530792 1.537367 7 H 3.049717 2.930993 2.177288 1.107087 2.172980 8 H 3.447500 3.878274 3.493350 2.180931 1.104426 9 H 2.130521 3.237370 3.911040 3.476300 2.180926 10 C 2.282142 1.410131 2.599537 3.864696 4.102601 11 C 3.745305 2.654687 3.324879 4.807534 5.268985 12 C 4.354993 3.373402 3.896166 5.258860 5.463342 13 C 4.271694 3.740537 4.595695 5.723421 5.507106 14 C 3.061772 2.996888 4.109757 4.955933 4.451116 15 C 2.389572 2.304648 3.702141 4.689470 4.470648 16 H 4.214505 2.930463 3.129733 4.667975 5.428637 17 H 4.367815 3.291061 3.419141 4.689947 4.948573 18 H 4.995102 4.495094 5.154339 6.160526 5.828971 19 H 2.802928 2.759664 3.601826 4.226419 3.579530 20 H 2.141828 3.246455 3.687372 2.954951 2.182254 21 H 2.925566 3.012510 2.757083 2.172924 1.107023 22 H 3.902975 3.439354 2.180068 1.104356 2.180477 23 H 3.272383 2.140938 1.108710 2.184066 2.967040 24 H 3.681390 3.927481 5.099527 5.789556 5.063588 25 H 4.911649 4.473414 5.474109 6.654321 6.443801 26 H 5.429421 4.407986 4.829448 6.238967 6.525893 27 H 4.386375 3.480290 4.308941 5.771095 6.205150 28 H 3.252968 2.138957 1.108398 2.184585 3.475885 29 H 3.155834 3.212095 4.647456 5.646458 5.435913 30 H 1.088259 2.182518 3.503860 3.853042 3.495173 6 7 8 9 10 6 C 0.000000 7 H 2.754164 0.000000 8 H 2.178452 2.540397 0.000000 9 H 1.110463 3.819454 2.615092 0.000000 10 C 3.643285 4.300503 5.195316 4.115829 0.000000 11 C 5.046025 5.310361 6.369372 5.508545 1.482817 12 C 5.416867 6.007618 6.537287 5.650080 2.388377 13 C 5.216477 6.495989 6.534115 5.146704 2.786021 14 C 3.891153 5.646732 5.432083 3.689270 2.402465 15 C 3.662047 5.137298 5.506707 3.766656 1.421939 16 H 5.431378 5.121154 6.492628 6.051748 2.174744 17 H 5.204008 5.556081 5.972655 5.484416 2.743969 18 H 5.716307 7.044258 6.781702 5.527337 3.741403 19 H 3.278519 5.030191 4.517054 3.055828 2.676752 20 H 1.109595 2.759419 2.411140 1.769408 4.399410 21 H 2.176263 3.087730 1.770665 2.408709 4.093598 22 H 3.490269 1.770064 2.478143 4.327637 4.706972 23 H 3.698892 3.070615 3.903213 4.389262 2.860907 24 H 4.333791 6.443251 5.940825 3.868252 3.379293 25 H 5.975111 7.343530 7.477293 5.863409 3.310779 26 H 6.518594 6.980257 7.591409 6.745689 3.349271 27 H 5.793903 6.164889 7.304480 6.209696 2.157906 28 H 3.897337 2.405550 4.329347 4.862430 2.967856 29 H 4.460145 5.979961 6.439720 4.502044 2.193203 30 H 2.189068 3.894362 4.322333 2.545304 2.569484 11 12 13 14 15 11 C 0.000000 12 C 1.567907 0.000000 13 C 2.632090 1.548346 0.000000 14 C 3.085829 2.626468 1.568725 0.000000 15 C 2.429305 2.801066 2.369727 1.493281 0.000000 16 H 1.101633 2.210207 3.561066 4.046142 3.400755 17 H 2.180758 1.106190 2.172876 2.987315 3.363855 18 H 3.556213 2.175912 1.103596 2.187280 3.344930 19 H 3.498058 2.967071 2.207588 1.104398 2.187021 20 H 5.831283 6.379989 6.218550 4.862487 4.437962 21 H 5.113182 4.989003 4.935165 3.996191 4.364980 22 H 5.447125 5.752781 6.329895 5.719727 5.604291 23 H 3.223825 3.394194 4.205780 4.008660 3.930927 24 H 4.077846 3.564195 2.212538 1.100853 2.181023 25 H 3.000212 2.175893 1.105962 2.185860 2.672829 26 H 2.186654 1.103711 2.175631 3.552913 3.732930 27 H 1.105591 2.208633 3.013927 3.566119 2.722992 28 H 3.405639 4.270570 5.216920 4.904269 4.266830 29 H 2.892868 3.386231 2.851632 2.208777 1.079902 30 H 4.024049 4.756192 4.505712 3.226196 2.272472 16 17 18 19 20 16 H 0.000000 17 H 2.433031 0.000000 18 H 4.349568 2.414069 0.000000 19 H 4.266159 2.911171 2.479174 0.000000 20 H 6.155421 6.209859 6.778188 4.345146 0.000000 21 H 5.340161 4.372826 5.078105 2.980716 3.072080 22 H 5.162723 5.014254 6.636944 4.902592 3.892623 23 H 2.980752 2.665455 4.585996 3.421135 4.516669 24 H 5.088878 3.979938 2.570639 1.774138 5.235117 25 H 4.004566 3.067719 1.771588 3.095921 6.908028 26 H 2.598124 1.773837 2.559808 3.977077 7.472855 27 H 1.776046 3.087073 4.012681 4.225667 6.500033 28 H 2.904112 3.878114 5.861747 4.552678 4.359151 29 H 3.908745 4.162019 3.869330 3.114460 5.093968 30 H 4.628592 4.996042 5.332955 3.285158 2.504129 21 22 23 24 25 21 H 0.000000 22 H 2.540390 0.000000 23 H 2.775480 2.409059 0.000000 24 H 4.594931 6.577016 5.040721 0.000000 25 H 5.942451 7.324599 5.176836 2.467078 0.000000 26 H 6.020854 6.653392 4.251382 4.359198 2.417238 27 H 6.102747 6.469101 4.309357 4.390572 2.971028 28 H 3.823064 2.629681 1.770115 5.930015 5.995767 29 H 5.395375 6.600488 4.934878 2.511013 2.719835 30 H 3.923060 4.943691 4.252932 3.633127 4.924209 26 27 28 29 30 26 H 0.000000 27 H 2.453500 0.000000 28 H 5.062544 4.277510 0.000000 29 H 4.120154 2.757708 5.080964 0.000000 30 H 5.776308 4.411962 4.054081 2.683304 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7182140 0.6649559 0.5880276 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0955096055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000229 0.000098 0.000240 Rot= 1.000000 0.000041 -0.000039 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.870479102904E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.93D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.60D-03 Max=3.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.73D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.43D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.34D-06 Max=5.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.94D-07 Max=8.10D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 76 RMS=1.11D-07 Max=1.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=4.28D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003201413 0.000802642 0.000360350 2 6 0.000836427 -0.002018220 0.000534740 3 6 -0.000586063 -0.000867261 0.000539075 4 6 -0.000058947 0.000433093 0.000448880 5 6 0.001230432 0.000469485 0.000482268 6 6 0.003210614 0.000777476 -0.000435861 7 1 -0.000026211 0.000067950 0.000025735 8 1 0.000096600 0.000123385 0.000108808 9 1 0.000212173 0.000046171 -0.000094607 10 6 -0.000875394 -0.001833015 -0.000971428 11 6 0.000510409 0.000255705 -0.000735774 12 6 0.000382685 0.000117559 -0.000295332 13 6 0.000187862 0.000138809 0.000705839 14 6 -0.000339009 -0.000641867 -0.000691037 15 6 -0.007115844 0.001839902 -0.000916533 16 1 0.000149665 -0.000020621 -0.000021953 17 1 0.000033829 0.000029642 -0.000041381 18 1 0.000119148 0.000049231 0.000077457 19 1 0.000099730 -0.000020593 -0.000253280 20 1 0.000305774 0.000086442 0.000017246 21 1 0.000045496 -0.000034708 -0.000013050 22 1 -0.000042450 0.000068603 0.000023937 23 1 -0.000066830 -0.000080418 0.000028595 24 1 -0.000003310 -0.000043953 -0.000004725 25 1 -0.000044185 0.000012416 0.000157535 26 1 0.000035056 0.000017415 -0.000052145 27 1 -0.000007466 0.000134302 -0.000022293 28 1 -0.000110144 -0.000107128 0.000003682 29 1 -0.001113128 0.000536441 0.000256624 30 1 -0.000268330 -0.000338885 0.000778628 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115844 RMS 0.001034622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001207 at pt 19 Maximum DWI gradient std dev = 0.014461534 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 0.53509 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131611 -0.830725 -0.887684 2 6 0 0.544641 0.385851 -0.587377 3 6 0 1.274916 1.508578 0.079517 4 6 0 2.723570 1.109737 0.414336 5 6 0 2.789949 -0.335901 0.930305 6 6 0 2.333590 -1.323379 -0.155533 7 1 0 3.355292 1.208777 -0.489438 8 1 0 3.816495 -0.579768 1.256397 9 1 0 2.097244 -2.306653 0.303728 10 6 0 -0.839644 0.329278 -0.874637 11 6 0 -1.948070 1.300058 -0.701114 12 6 0 -2.522554 0.928293 0.710860 13 6 0 -2.713958 -0.586357 0.971292 14 6 0 -1.498290 -1.486105 0.551070 15 6 0 -1.274660 -1.020104 -0.849694 16 1 0 -1.625214 2.352907 -0.722216 17 1 0 -1.837016 1.336267 1.477078 18 1 0 -2.916456 -0.746189 2.044162 19 1 0 -0.641994 -1.309509 1.225490 20 1 0 3.161604 -1.516175 -0.868198 21 1 0 2.145233 -0.439477 1.824224 22 1 0 3.143271 1.803096 1.164362 23 1 0 0.739062 1.808186 1.002519 24 1 0 -1.757169 -2.553098 0.627147 25 1 0 -3.610349 -0.934811 0.425157 26 1 0 -3.490332 1.442113 0.842965 27 1 0 -2.730128 1.182943 -1.473709 28 1 0 1.267304 2.399167 -0.580275 29 1 0 -1.917934 -1.427304 -1.615799 30 1 0 0.787987 -1.473081 -1.696848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383755 0.000000 3 C 2.535420 1.496184 0.000000 4 C 2.827540 2.505029 1.539407 0.000000 5 C 2.509983 2.804584 2.534022 1.536391 0.000000 6 C 1.491143 2.511632 3.032494 2.529207 1.537016 7 H 3.043506 2.930284 2.177511 1.107109 2.172858 8 H 3.445093 3.877751 3.493688 2.181279 1.104357 9 H 2.128444 3.233299 3.909282 3.475088 2.180895 10 C 2.287275 1.414908 2.602407 3.868729 4.107825 11 C 3.749598 2.657502 3.322726 4.806732 5.271310 12 C 4.359176 3.374514 3.893084 5.257629 5.465256 13 C 4.278307 3.740735 4.592943 5.723079 5.509755 14 C 3.068536 2.995637 4.108669 4.957942 4.455982 15 C 2.414011 2.314168 3.709178 4.703172 4.489718 16 H 4.214616 2.931853 3.125128 4.663598 5.427171 17 H 4.370435 3.292044 3.415697 4.688249 4.950143 18 H 4.998971 4.492850 5.148922 6.157165 5.828556 19 H 2.800074 2.751151 3.595749 4.223474 3.579564 20 H 2.142683 3.247316 3.688752 2.955027 2.183068 21 H 2.921464 3.009798 2.756152 2.173090 1.107013 22 H 3.898036 3.439485 2.180454 1.104281 2.180580 23 H 3.269681 2.142103 1.108529 2.184505 2.967905 24 H 3.688676 3.925661 5.098102 5.791257 5.067953 25 H 4.921440 4.475859 5.473156 6.655736 6.448076 26 H 5.433535 4.409373 4.826474 6.237529 6.527701 27 H 4.394465 3.484975 4.308008 5.771732 6.209462 28 H 3.247325 2.139097 1.108393 2.184627 3.475759 29 H 3.191518 3.226369 4.657015 5.665826 5.462414 30 H 1.088781 2.178479 3.504692 3.856751 3.493274 6 7 8 9 10 6 C 0.000000 7 H 2.750851 0.000000 8 H 2.178419 2.541562 0.000000 9 H 1.110679 3.817073 2.616397 0.000000 10 C 3.649357 4.303416 5.200702 4.118494 0.000000 11 C 5.051010 5.308370 6.371484 5.512045 1.483621 12 C 5.422435 6.005702 6.538761 5.654482 2.388473 13 C 5.224048 6.495540 6.536677 5.152934 2.785479 14 C 3.899881 5.648212 5.437450 3.696260 2.400431 15 C 3.686910 5.151131 5.527148 3.788842 1.417989 16 H 5.432159 5.115532 6.490585 6.051509 2.176104 17 H 5.208944 5.553693 5.973448 5.488718 2.745786 18 H 5.721432 7.041011 6.780921 5.531848 3.740209 19 H 3.280475 5.026036 4.517920 3.057346 2.671183 20 H 1.109355 2.757959 2.412394 1.769499 4.406328 21 H 2.176281 3.087720 1.770657 2.408435 4.096868 22 H 3.488919 1.770092 2.477851 4.327228 4.710974 23 H 3.700041 3.070812 3.903508 4.389176 2.864122 24 H 4.342707 6.444821 5.946067 3.875801 3.377173 25 H 5.984864 7.345176 7.481646 5.871398 3.311222 26 H 6.524033 6.977987 7.592670 6.750187 3.348835 27 H 5.801766 6.164560 7.308824 6.216115 2.159065 28 H 3.895475 2.405198 4.329641 4.859528 2.968219 29 H 4.496514 6.002044 6.469274 4.536463 2.190345 30 H 2.187911 3.904005 4.323370 2.532055 2.563925 11 12 13 14 15 11 C 0.000000 12 C 1.569048 0.000000 13 C 2.634783 1.548749 0.000000 14 C 3.087550 2.627540 1.569708 0.000000 15 C 2.420476 2.790845 2.361293 1.493086 0.000000 16 H 1.101442 2.210985 3.562668 4.046651 3.393574 17 H 2.181321 1.106117 2.172862 2.989651 3.358958 18 H 3.558291 2.176406 1.103450 2.188148 3.338401 19 H 3.496780 2.968013 2.209208 1.104206 2.188700 20 H 5.836768 6.385804 6.226597 4.871328 4.463952 21 H 5.114533 4.989851 4.935667 3.998951 4.379798 22 H 5.445623 5.750871 6.328815 5.721805 5.616493 23 H 3.221993 3.390784 4.202161 4.007730 3.935097 24 H 4.080138 3.565515 2.214035 1.100582 2.182646 25 H 3.004379 2.176254 1.105984 2.186452 2.662323 26 H 2.186990 1.103656 2.175756 3.553575 3.719786 27 H 1.105547 2.209136 3.018065 3.569451 2.713153 28 H 3.400188 4.265387 5.212597 4.901407 4.269143 29 H 2.876814 3.365672 2.834412 2.207913 1.080061 30 H 4.020920 4.745876 4.490976 3.206301 2.275384 16 17 18 19 20 16 H 0.000000 17 H 2.432142 0.000000 18 H 4.350236 2.413172 0.000000 19 H 4.263047 2.914019 2.482081 0.000000 20 H 6.156683 6.214737 6.783622 4.346677 0.000000 21 H 5.338356 4.374024 5.075740 2.980616 3.072690 22 H 5.157511 5.011884 6.632736 4.901049 3.892198 23 H 2.976783 2.661595 4.579592 3.417170 4.518813 24 H 5.089900 3.981949 2.572313 1.774301 5.244577 25 H 4.008281 3.067417 1.771509 3.097106 6.918822 26 H 2.599615 1.773910 2.561421 3.978791 7.478489 27 H 1.776061 3.086795 4.016428 4.225908 6.508793 28 H 2.896369 3.872888 5.855321 4.545381 4.359034 29 H 3.895404 4.148465 3.854385 3.116861 5.135028 30 H 4.627271 4.985668 5.314736 3.257554 2.514473 21 22 23 24 25 21 H 0.000000 22 H 2.541777 0.000000 23 H 2.775699 2.409656 0.000000 24 H 4.596643 6.578703 5.039133 0.000000 25 H 5.943860 7.324885 5.174433 2.468588 0.000000 26 H 6.021864 6.651187 4.248204 4.360292 2.416348 27 H 6.105552 6.468449 4.307890 4.395253 2.977477 28 H 3.822339 2.630269 1.770180 5.927077 5.993147 29 H 5.414692 6.616690 4.937977 2.514769 2.696724 30 H 3.912595 4.946436 4.249199 3.611815 4.913043 26 27 28 29 30 26 H 0.000000 27 H 2.451950 0.000000 28 H 5.057338 4.272808 0.000000 29 H 4.092861 2.737378 5.085267 0.000000 30 H 5.766543 4.413773 4.058422 2.707521 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7196566 0.6636611 0.5872460 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0291587691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000196 0.000129 0.000238 Rot= 1.000000 0.000033 -0.000039 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.864186045918E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.57D-03 Max=3.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.62D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.08D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.32D-06 Max=5.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.88D-07 Max=7.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.28D-07 Max=1.97D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.33D-08 Max=3.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=3.55D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003538657 0.000663130 0.000565210 2 6 0.000857872 -0.002372846 0.000580069 3 6 -0.000745923 -0.001071891 0.000621093 4 6 -0.000112713 0.000561851 0.000558478 5 6 0.001533439 0.000614790 0.000573006 6 6 0.003891727 0.000955176 -0.000518842 7 1 -0.000033090 0.000090626 0.000034535 8 1 0.000122477 0.000156922 0.000128229 9 1 0.000301086 0.000046779 -0.000114349 10 6 -0.000967825 -0.002090476 -0.001163358 11 6 0.000657762 0.000341039 -0.000824645 12 6 0.000482069 0.000178745 -0.000356310 13 6 0.000236179 0.000207295 0.000920981 14 6 -0.000589106 -0.000785795 -0.000929126 15 6 -0.008212803 0.002107982 -0.001088811 16 1 0.000187983 -0.000022548 -0.000019361 17 1 0.000042237 0.000039396 -0.000049402 18 1 0.000159726 0.000068865 0.000102837 19 1 0.000109032 -0.000041483 -0.000312739 20 1 0.000364548 0.000137437 0.000003576 21 1 0.000062097 -0.000042689 -0.000014702 22 1 -0.000061103 0.000088468 0.000032081 23 1 -0.000085747 -0.000106862 0.000035002 24 1 -0.000026314 -0.000053774 -0.000019618 25 1 -0.000062825 0.000021594 0.000212926 26 1 0.000043488 0.000023158 -0.000061687 27 1 -0.000000119 0.000171100 -0.000027352 28 1 -0.000136502 -0.000124509 0.000010556 29 1 -0.001289252 0.000632136 0.000291384 30 1 -0.000267058 -0.000393618 0.000830339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008212803 RMS 0.001201751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001027 at pt 19 Maximum DWI gradient std dev = 0.010306515 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.71345 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138868 -0.829359 -0.886158 2 6 0 0.546438 0.380716 -0.586229 3 6 0 1.273283 1.506268 0.080813 4 6 0 2.723275 1.110972 0.415533 5 6 0 2.793246 -0.334542 0.931498 6 6 0 2.341839 -1.321314 -0.156620 7 1 0 3.354449 1.211192 -0.488523 8 1 0 3.819720 -0.575706 1.259587 9 1 0 2.105442 -2.305630 0.300832 10 6 0 -0.841661 0.324973 -0.877088 11 6 0 -1.946620 1.300817 -0.702800 12 6 0 -2.521506 0.928708 0.710113 13 6 0 -2.713459 -0.585850 0.973319 14 6 0 -1.499716 -1.487802 0.549031 15 6 0 -1.291622 -1.015679 -0.851941 16 1 0 -1.620362 2.352458 -0.722577 17 1 0 -1.835932 1.337324 1.475861 18 1 0 -2.912182 -0.744336 2.046956 19 1 0 -0.639296 -1.310796 1.217816 20 1 0 3.170745 -1.512245 -0.868387 21 1 0 2.146869 -0.440560 1.823918 22 1 0 3.141585 1.805419 1.165227 23 1 0 0.736843 1.805395 1.003438 24 1 0 -1.758223 -2.554511 0.626442 25 1 0 -3.612129 -0.934177 0.430808 26 1 0 -3.489220 1.442745 0.841403 27 1 0 -2.730090 1.187351 -1.474435 28 1 0 1.263794 2.396102 -0.579963 29 1 0 -1.950860 -1.412375 -1.610212 30 1 0 0.780690 -1.484603 -1.679154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380294 0.000000 3 C 2.531453 1.496702 0.000000 4 C 2.823054 2.505079 1.539731 0.000000 5 C 2.507127 2.804146 2.534272 1.536433 0.000000 6 C 1.490432 2.510963 3.032064 2.527622 1.536714 7 H 3.038217 2.929874 2.177720 1.107132 2.172718 8 H 3.443187 3.877648 3.494062 2.181629 1.104288 9 H 2.126638 3.230144 3.907873 3.473910 2.180826 10 C 2.292391 1.419339 2.604999 3.872651 4.113209 11 C 3.753865 2.659984 3.320247 4.805687 5.273676 12 C 4.363167 3.375364 3.889733 5.256208 5.467303 13 C 4.284551 3.740771 4.589950 5.722622 5.512595 14 C 3.074970 2.994482 4.107701 4.960353 4.461593 15 C 2.437861 2.323572 3.716044 4.716835 4.508963 16 H 4.214744 2.932811 3.120040 4.658729 5.425483 17 H 4.372995 3.292871 3.412026 4.686352 4.951843 18 H 5.002138 4.490151 5.142864 6.153216 5.827871 19 H 2.796490 2.742582 3.589789 4.220841 3.580138 20 H 2.143636 3.248061 3.689548 2.954650 2.183822 21 H 2.917489 3.007438 2.755305 2.173256 1.107003 22 H 3.893728 3.439792 2.180826 1.104211 2.180689 23 H 3.267129 2.143130 1.108369 2.184895 2.968720 24 H 3.695570 3.923976 5.096829 5.793450 5.073183 25 H 4.931264 4.478503 5.472250 6.657343 6.452835 26 H 5.437473 4.410507 4.823274 6.235906 6.529643 27 H 4.402502 3.489299 4.306681 5.772088 6.213849 28 H 3.242370 2.139257 1.108385 2.184640 3.475652 29 H 3.226542 3.240403 4.666170 5.684932 5.488948 30 H 1.089255 2.174574 3.505059 3.859839 3.491207 6 7 8 9 10 6 C 0.000000 7 H 2.747568 0.000000 8 H 2.178465 2.542709 0.000000 9 H 1.110866 3.814595 2.617365 0.000000 10 C 3.655682 4.306240 5.206253 4.122255 0.000000 11 C 5.056161 5.306155 6.373616 5.516607 1.484447 12 C 5.428256 6.003614 6.540363 5.660134 2.388637 13 C 5.231989 6.495064 6.539456 5.160590 2.785181 14 C 3.909375 5.650133 5.443640 3.705080 2.398542 15 C 3.711997 5.164978 5.547787 3.812204 1.414371 16 H 5.432858 5.109404 6.488267 6.052005 2.177371 17 H 5.214127 5.551105 5.974350 5.494200 2.747689 18 H 5.726551 7.037286 6.779889 5.537431 3.739052 19 H 3.282735 5.022152 4.519394 3.060089 2.665580 20 H 1.109122 2.755931 2.413825 1.769577 4.413031 21 H 2.176298 3.087704 1.770640 2.408318 4.100339 22 H 3.487598 1.770115 2.477605 4.326835 4.714766 23 H 3.701089 3.070974 3.903766 4.389448 2.867002 24 H 4.352524 6.446943 5.952310 3.885340 3.375220 25 H 5.995389 7.347176 7.486506 5.881191 3.312332 26 H 6.529726 6.975537 7.594052 6.755944 3.348461 27 H 5.809863 6.163944 7.313225 6.223734 2.160251 28 H 3.893660 2.404830 4.329936 4.857001 2.968299 29 H 4.533044 6.023918 6.498873 4.572043 2.187732 30 H 2.186769 3.912691 4.324118 2.519801 2.559276 11 12 13 14 15 11 C 0.000000 12 C 1.570122 0.000000 13 C 2.637599 1.549197 0.000000 14 C 3.089207 2.628597 1.570576 0.000000 15 C 2.411933 2.780877 2.353285 1.492959 0.000000 16 H 1.101265 2.211725 3.564348 4.047115 3.386614 17 H 2.181776 1.106051 2.172833 2.992222 3.354334 18 H 3.560353 2.176890 1.103315 2.188968 3.332183 19 H 3.495480 2.969151 2.210764 1.104051 2.190096 20 H 5.841931 6.391529 6.234897 4.880869 4.489940 21 H 5.115989 4.990910 4.936336 4.002454 4.394792 22 H 5.443711 5.748597 6.327444 5.724219 5.628578 23 H 3.219755 3.386955 4.198041 4.006723 3.938980 24 H 4.082392 3.566850 2.215496 1.100312 2.184338 25 H 3.009017 2.176651 1.106010 2.186953 2.652705 26 H 2.187309 1.103603 2.175869 3.554112 3.706845 27 H 1.105496 2.209673 3.022585 3.572769 2.703707 28 H 3.394334 4.259817 5.208001 4.898605 4.271344 29 H 2.860913 3.345178 2.817682 2.207159 1.080249 30 H 4.018712 4.736789 4.477995 3.188270 2.280053 16 17 18 19 20 16 H 0.000000 17 H 2.431069 0.000000 18 H 4.350774 2.412005 0.000000 19 H 4.259934 2.917372 2.484826 0.000000 20 H 6.157263 6.219514 6.789028 4.348475 0.000000 21 H 5.336441 4.375467 5.073068 2.981171 3.073327 22 H 5.151621 5.009120 6.627729 4.899860 3.891444 23 H 2.972342 2.657338 4.572247 3.413263 4.520437 24 H 5.090893 3.984210 2.574144 1.774415 5.255050 25 H 4.012406 3.067039 1.771412 3.098219 6.930329 26 H 2.601200 1.773982 2.563133 3.980671 7.484015 27 H 1.776025 3.086464 4.020543 4.226154 6.517282 28 H 2.888010 3.867263 5.848233 4.538155 4.358306 29 H 3.882150 4.134960 3.839960 3.119016 5.176013 30 H 4.626351 4.976354 5.298036 3.230945 2.523979 21 22 23 24 25 21 H 0.000000 22 H 2.543179 0.000000 23 H 2.775910 2.410179 0.000000 24 H 4.599182 6.580836 5.037486 0.000000 25 H 5.945626 7.325123 5.171723 2.469964 0.000000 26 H 6.023094 6.648607 4.244688 4.361262 2.415254 27 H 6.108515 6.467334 4.305980 4.399970 2.984765 28 H 3.821663 2.630721 1.770246 5.924235 5.990580 29 H 5.434064 6.632515 4.940542 2.518770 2.674744 30 H 3.902304 4.948594 4.245269 3.592568 4.904260 26 27 28 29 30 26 H 0.000000 27 H 2.450430 0.000000 28 H 5.051764 4.267585 0.000000 29 H 4.065547 2.717390 5.089195 0.000000 30 H 5.758011 4.416653 4.062202 2.733374 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7209822 0.6623449 0.5864387 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9563946867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000161 0.000161 0.000232 Rot= 1.000000 0.000024 -0.000040 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.857154717265E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.91D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.54D-03 Max=3.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.52D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.79D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.29D-06 Max=5.71D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.03D-07 Max=9.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.42D-07 Max=2.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.29D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=3.16D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003619474 0.000391274 0.000768050 2 6 0.000798715 -0.002612994 0.000582313 3 6 -0.000892760 -0.001245491 0.000663913 4 6 -0.000182147 0.000681060 0.000646916 5 6 0.001779951 0.000750690 0.000629990 6 6 0.004394892 0.001100925 -0.000580117 7 1 -0.000039329 0.000113021 0.000043102 8 1 0.000144587 0.000186106 0.000139122 9 1 0.000391242 0.000043222 -0.000130425 10 6 -0.000996962 -0.002221875 -0.001297747 11 6 0.000796675 0.000423663 -0.000849220 12 6 0.000566997 0.000249768 -0.000395715 13 6 0.000275610 0.000288987 0.001118861 14 6 -0.000881864 -0.000897908 -0.001162633 15 6 -0.008798793 0.002239412 -0.001212665 16 1 0.000220427 -0.000022731 -0.000012854 17 1 0.000049014 0.000049073 -0.000054363 18 1 0.000199521 0.000089179 0.000126578 19 1 0.000107003 -0.000068356 -0.000359385 20 1 0.000403963 0.000194657 -0.000016263 21 1 0.000079121 -0.000048871 -0.000015328 22 1 -0.000081465 0.000106187 0.000040109 23 1 -0.000103130 -0.000132371 0.000039554 24 1 -0.000058833 -0.000060741 -0.000040111 25 1 -0.000081941 0.000033175 0.000267333 26 1 0.000050530 0.000029222 -0.000068106 27 1 0.000010979 0.000202874 -0.000030638 28 1 -0.000159228 -0.000136265 0.000018283 29 1 -0.001377854 0.000693175 0.000309113 30 1 -0.000234396 -0.000418067 0.000832335 ------------------------------------------------------------------- Cartesian Forces: Max 0.008798793 RMS 0.001302371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.008036072 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.89179 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145680 -0.828699 -0.884380 2 6 0 0.547966 0.375514 -0.585164 3 6 0 1.271473 1.503782 0.082086 4 6 0 2.722853 1.112356 0.416812 5 6 0 2.796775 -0.333011 0.932705 6 6 0 2.350436 -1.319116 -0.157749 7 1 0 3.353519 1.213972 -0.487473 8 1 0 3.823227 -0.571263 1.262758 9 1 0 2.115174 -2.304776 0.297766 10 6 0 -0.843573 0.320751 -0.879610 11 6 0 -1.944996 1.301685 -0.704389 12 6 0 -2.520368 0.929244 0.709353 13 6 0 -2.712919 -0.585206 0.975587 14 6 0 -1.501644 -1.489592 0.546671 15 6 0 -1.308350 -1.011362 -0.854261 16 1 0 -1.615104 2.352049 -0.722741 17 1 0 -1.834772 1.338539 1.474632 18 1 0 -2.907275 -0.742129 2.050128 19 1 0 -0.636876 -1.312670 1.209653 20 1 0 3.180088 -1.507217 -0.869060 21 1 0 2.148795 -0.441704 1.823627 22 1 0 3.139525 1.807990 1.166225 23 1 0 0.734366 1.802198 1.004387 24 1 0 -1.760033 -2.555971 0.625262 25 1 0 -3.614262 -0.933303 0.437327 26 1 0 -3.488027 1.443485 0.839812 27 1 0 -2.729780 1.192174 -1.475178 28 1 0 1.259998 2.392984 -0.579494 29 1 0 -1.983170 -1.397219 -1.604674 30 1 0 0.774913 -1.495512 -1.662370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377287 0.000000 3 C 2.527914 1.497222 0.000000 4 C 2.819268 2.505399 1.540052 0.000000 5 C 2.504720 2.804118 2.534544 1.536456 0.000000 6 C 1.489947 2.510648 3.031574 2.526039 1.536460 7 H 3.033907 2.929792 2.177913 1.107157 2.172562 8 H 3.441763 3.877955 3.494460 2.181976 1.104220 9 H 2.125134 3.227950 3.906849 3.472786 2.180730 10 C 2.297473 1.423404 2.607267 3.876434 4.118741 11 C 3.758086 2.662117 3.317387 4.804347 5.276050 12 C 4.366951 3.375954 3.886080 5.254567 5.469478 13 C 4.290402 3.740628 4.586676 5.722024 5.515630 14 C 3.081073 2.993422 4.106861 4.963202 4.468010 15 C 2.461003 2.332755 3.722658 4.730370 4.528295 16 H 4.214880 2.933341 3.114422 4.653309 5.423535 17 H 4.375494 3.293572 3.408115 4.684238 4.953685 18 H 5.004525 4.486934 5.136072 6.148591 5.826852 19 H 2.792258 2.734078 3.584077 4.218664 3.581396 20 H 2.144630 3.248590 3.689662 2.953760 2.184501 21 H 2.913641 3.005457 2.754555 2.173424 1.106994 22 H 3.890055 3.440280 2.181174 1.104147 2.180801 23 H 3.264696 2.144025 1.108230 2.185225 2.969477 24 H 3.702115 3.922448 5.095750 5.796235 5.079427 25 H 4.941143 4.481365 5.471378 6.659141 6.458107 26 H 5.441222 4.411390 4.819815 6.234068 6.531715 27 H 4.410460 3.493234 4.304904 5.772106 6.218272 28 H 3.238096 2.139441 1.108377 2.184623 3.475555 29 H 3.260635 3.254019 4.674791 5.703598 5.515316 30 H 1.089668 2.170856 3.505063 3.862441 3.489090 6 7 8 9 10 6 C 0.000000 7 H 2.744345 0.000000 8 H 2.178586 2.543815 0.000000 9 H 1.111021 3.812045 2.617962 0.000000 10 C 3.662232 4.308967 5.211953 4.127201 0.000000 11 C 5.061438 5.303678 6.375735 5.522305 1.485283 12 C 5.434310 6.001334 6.542093 5.667146 2.388872 13 C 5.240291 6.494556 6.542467 5.169801 2.785134 14 C 3.919667 5.652550 5.450721 3.715891 2.396806 15 C 3.737186 5.178770 5.568531 3.836744 1.411093 16 H 5.433432 5.102723 6.485631 6.053299 2.178541 17 H 5.219556 5.548309 5.975382 5.500984 2.749695 18 H 5.731593 7.033014 6.778555 5.544153 3.737906 19 H 3.285402 5.018706 4.521618 3.064244 2.660039 20 H 1.108904 2.753281 2.415426 1.769640 4.419437 21 H 2.176318 3.087686 1.770617 2.408406 4.104033 22 H 3.486310 1.770132 2.477420 4.326472 4.718304 23 H 3.702005 3.071094 3.903990 4.390123 2.869498 24 H 4.363356 6.449734 5.959721 3.897125 3.373436 25 H 6.006712 7.349559 7.491906 5.892949 3.314165 26 H 6.535652 6.972884 7.595560 6.763071 3.348146 27 H 5.818144 6.163000 7.317644 6.232622 2.161448 28 H 3.891865 2.404447 4.330219 4.854880 2.968035 29 H 4.569447 6.045388 6.528294 4.608618 2.185366 30 H 2.185698 3.920574 4.324677 2.508653 2.555586 11 12 13 14 15 11 C 0.000000 12 C 1.571124 0.000000 13 C 2.640527 1.549682 0.000000 14 C 3.090784 2.629645 1.571328 0.000000 15 C 2.403740 2.771251 2.345798 1.492876 0.000000 16 H 1.101104 2.212413 3.566088 4.047529 3.379930 17 H 2.182118 1.105992 2.172782 2.995065 3.350060 18 H 3.562376 2.177352 1.103194 2.189722 3.326338 19 H 3.494222 2.970525 2.212226 1.103933 2.191211 20 H 5.846669 6.397104 6.243426 4.891137 4.515769 21 H 5.117557 4.992213 4.937208 4.006793 4.409926 22 H 5.441314 5.745896 6.325728 5.726984 5.640452 23 H 3.217049 3.382660 4.193364 4.005637 3.942509 24 H 4.084568 3.568180 2.216897 1.100048 2.186053 25 H 3.014156 2.177081 1.106035 2.187366 2.644149 26 H 2.187604 1.103552 2.175963 3.554517 3.694205 27 H 1.105439 2.210240 3.027477 3.576040 2.694730 28 H 3.387996 4.253802 5.203073 4.895847 4.273345 29 H 2.845357 3.325017 2.801722 2.206511 1.080458 30 H 4.017455 4.728995 4.466816 3.172162 2.286356 16 17 18 19 20 16 H 0.000000 17 H 2.429796 0.000000 18 H 4.351143 2.410527 0.000000 19 H 4.256905 2.921314 2.487293 0.000000 20 H 6.157046 6.224150 6.794336 4.350645 0.000000 21 H 5.334414 4.377198 5.070049 2.982534 3.073995 22 H 5.144967 5.005909 6.621796 4.899144 3.890325 23 H 2.967375 2.652655 4.563849 3.409522 4.521459 24 H 5.091835 3.986756 2.576127 1.774484 5.266658 25 H 4.016955 3.066570 1.771300 3.099231 6.942566 26 H 2.602865 1.774052 2.564965 3.982741 7.489369 27 H 1.775944 3.086073 4.025024 4.226441 6.525384 28 H 2.878959 3.861203 5.840378 4.531120 4.356852 29 H 3.869146 4.121714 3.826316 3.120912 5.216557 30 H 4.625885 4.968207 5.282872 3.205479 2.532656 21 22 23 24 25 21 H 0.000000 22 H 2.544571 0.000000 23 H 2.776123 2.410605 0.000000 24 H 4.602732 6.583500 5.035812 0.000000 25 H 5.947799 7.325272 5.168663 2.471141 0.000000 26 H 6.024581 6.645589 4.240797 4.362068 2.413928 27 H 6.111642 6.465678 4.303566 4.404640 2.992931 28 H 3.821047 2.631040 1.770309 5.921502 5.988032 29 H 5.453384 6.647801 4.942517 2.522918 2.654326 30 H 3.892331 4.950300 4.241241 3.575442 4.897924 26 27 28 29 30 26 H 0.000000 27 H 2.448934 0.000000 28 H 5.045763 4.261752 0.000000 29 H 4.038528 2.697990 5.092620 0.000000 30 H 5.750763 4.420585 4.065505 2.760437 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7221836 0.6610147 0.5856110 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8776730384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000124 0.000192 0.000225 Rot= 1.000000 0.000015 -0.000041 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849711162471E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.51D-03 Max=3.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.43D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.25D-06 Max=5.76D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.21D-07 Max=9.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.46D-07 Max=2.32D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.21D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=2.71D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003522793 0.000049213 0.000962437 2 6 0.000691009 -0.002772749 0.000556230 3 6 -0.001027800 -0.001392341 0.000676765 4 6 -0.000264869 0.000790332 0.000714630 5 6 0.001970660 0.000875046 0.000654866 6 6 0.004737707 0.001220686 -0.000625700 7 1 -0.000045100 0.000134888 0.000051242 8 1 0.000162923 0.000210835 0.000142019 9 1 0.000477625 0.000037354 -0.000143969 10 6 -0.000981782 -0.002259707 -0.001380510 11 6 0.000927290 0.000501267 -0.000823472 12 6 0.000639485 0.000328698 -0.000413153 13 6 0.000306326 0.000383253 0.001293819 14 6 -0.001195671 -0.000983405 -0.001382462 15 6 -0.008975725 0.002262775 -0.001299977 16 1 0.000247345 -0.000021666 -0.000003456 17 1 0.000054212 0.000058613 -0.000056319 18 1 0.000237680 0.000109253 0.000147718 19 1 0.000095118 -0.000100302 -0.000392600 20 1 0.000426314 0.000254405 -0.000040162 21 1 0.000096151 -0.000053360 -0.000015093 22 1 -0.000102902 0.000121497 0.000047929 23 1 -0.000119094 -0.000156130 0.000042467 24 1 -0.000099362 -0.000065157 -0.000065184 25 1 -0.000100314 0.000046956 0.000318762 26 1 0.000056326 0.000035955 -0.000072098 27 1 0.000024431 0.000229505 -0.000031875 28 1 -0.000179226 -0.000144130 0.000025777 29 1 -0.001394964 0.000722756 0.000310229 30 1 -0.000186586 -0.000424339 0.000801139 ------------------------------------------------------------------- Cartesian Forces: Max 0.008975725 RMS 0.001352468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000671 at pt 33 Maximum DWI gradient std dev = 0.006646791 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 1.07014 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152033 -0.828748 -0.882329 2 6 0 0.549226 0.370209 -0.584182 3 6 0 1.269463 1.501103 0.083332 4 6 0 2.722279 1.113902 0.418170 5 6 0 2.800529 -0.331297 0.933904 6 6 0 2.359348 -1.316768 -0.158926 7 1 0 3.352488 1.217161 -0.486278 8 1 0 3.827022 -0.566426 1.265844 9 1 0 2.126494 -2.304097 0.294500 10 6 0 -0.845379 0.316620 -0.882187 11 6 0 -1.943175 1.302671 -0.705858 12 6 0 -2.519131 0.929920 0.708596 13 6 0 -2.712339 -0.584392 0.978102 14 6 0 -1.504114 -1.491481 0.543974 15 6 0 -1.324728 -1.007185 -0.856665 16 1 0 -1.609421 2.351689 -0.722678 17 1 0 -1.833538 1.339935 1.473418 18 1 0 -2.901679 -0.739543 2.053687 19 1 0 -0.634836 -1.315243 1.201074 20 1 0 3.189574 -1.501003 -0.870275 21 1 0 2.151044 -0.442905 1.823357 22 1 0 3.137039 1.810814 1.167372 23 1 0 0.731604 1.798571 1.005360 24 1 0 -1.762754 -2.557469 0.623522 25 1 0 -3.616764 -0.932137 0.444760 26 1 0 -3.486744 1.444363 0.838193 27 1 0 -2.729173 1.197418 -1.475916 28 1 0 1.255872 2.389792 -0.578880 29 1 0 -2.014518 -1.382011 -1.599337 30 1 0 0.770535 -1.505935 -1.646535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374688 0.000000 3 C 2.524777 1.497744 0.000000 4 C 2.816178 2.505982 1.540362 0.000000 5 C 2.502738 2.804472 2.534823 1.536459 0.000000 6 C 1.489658 2.510632 3.030996 2.524463 1.536252 7 H 3.030611 2.930050 2.178089 1.107182 2.172394 8 H 3.440789 3.878638 3.494871 2.182318 1.104155 9 H 2.123947 3.226727 3.906231 3.471738 2.180619 10 C 2.302504 1.427095 2.609173 3.880047 4.124394 11 C 3.762234 2.663898 3.314097 4.802659 5.278390 12 C 4.370516 3.376295 3.882094 5.252673 5.471766 13 C 4.295845 3.740294 4.583083 5.721259 5.518852 14 C 3.086855 2.992462 4.106151 4.966512 4.475268 15 C 2.483313 2.341616 3.728932 4.743678 4.547605 16 H 4.215009 2.933463 3.108235 4.647287 5.421286 17 H 4.377941 3.294184 3.403958 4.681891 4.955671 18 H 5.006069 4.483151 5.128471 6.143214 5.825440 19 H 2.787498 2.725783 3.578758 4.217097 3.583471 20 H 2.145611 3.248803 3.689015 2.952318 2.185092 21 H 2.909920 3.003867 2.753914 2.173593 1.106984 22 H 3.887005 3.440939 2.181491 1.104091 2.180915 23 H 3.262351 2.144790 1.108113 2.185486 2.970168 24 H 3.708374 3.921109 5.094914 5.799711 5.086819 25 H 4.951089 4.484451 5.470512 6.661115 6.463894 26 H 5.444766 4.412030 4.816071 6.231981 6.533906 27 H 4.418310 3.496765 4.302624 5.771730 6.222685 28 H 3.234481 2.139648 1.108367 2.184572 3.475458 29 H 3.293516 3.267048 4.682762 5.721640 5.541299 30 H 1.090016 2.167369 3.504804 3.864694 3.487021 6 7 8 9 10 6 C 0.000000 7 H 2.741219 0.000000 8 H 2.178773 2.544857 0.000000 9 H 1.111141 3.809453 2.618169 0.000000 10 C 3.668969 4.311590 5.217772 4.133373 0.000000 11 C 5.066784 5.300904 6.377799 5.529168 1.486118 12 C 5.440566 5.998846 6.543947 5.675577 2.389179 13 C 5.248925 6.494008 6.545714 5.180637 2.785325 14 C 3.930767 5.655506 5.458740 3.728793 2.395223 15 C 3.762326 5.192423 5.589262 3.862395 1.408150 16 H 5.433831 5.095448 6.482634 6.055415 2.179613 17 H 5.225218 5.545300 5.976558 5.509144 2.751818 18 H 5.736484 7.028138 6.776879 5.552034 3.736737 19 H 3.288577 5.015873 4.524722 3.069959 2.654671 20 H 1.108709 2.749983 2.417184 1.769689 4.425465 21 H 2.176344 3.087669 1.770588 2.408742 4.107967 22 H 3.485059 1.770141 2.477306 4.326153 4.721542 23 H 3.702762 3.071165 3.904188 4.391233 2.871565 24 H 4.375304 6.453308 5.968453 3.911355 3.371812 25 H 6.018828 7.352333 7.497859 5.906764 3.316739 26 H 6.541779 6.970003 7.597192 6.771631 3.347883 27 H 5.826546 6.161687 7.322028 6.242794 2.162638 28 H 3.890065 2.404047 4.330479 4.853181 2.967371 29 H 4.605404 6.066247 6.557289 4.645949 2.183240 30 H 2.184740 3.927841 4.325130 2.498661 2.552864 11 12 13 14 15 11 C 0.000000 12 C 1.572053 0.000000 13 C 2.643547 1.550195 0.000000 14 C 3.092271 2.630693 1.571969 0.000000 15 C 2.395966 2.762068 2.338929 1.492820 0.000000 16 H 1.100961 2.213040 3.567864 4.047895 3.373579 17 H 2.182350 1.105940 2.172709 2.998216 3.346214 18 H 3.564331 2.177779 1.103089 2.190395 3.320927 19 H 3.493081 2.972181 2.213567 1.103850 2.192064 20 H 5.850875 6.402464 6.252140 4.902132 4.541252 21 H 5.119238 4.993784 4.938317 4.012046 4.425147 22 H 5.438361 5.742709 6.323611 5.730103 5.652010 23 H 3.213818 3.377855 4.188078 4.004467 3.945618 24 H 4.086622 3.569485 2.218214 1.099796 2.187739 25 H 3.019799 2.177537 1.106058 2.187693 2.636810 26 H 2.187870 1.103504 2.176034 3.554794 3.681975 27 H 1.105378 2.210830 3.032711 3.579233 2.686301 28 H 3.381103 4.247290 5.197755 4.893118 4.275057 29 H 2.830355 3.305483 2.786816 2.205964 1.080679 30 H 4.017134 4.722493 4.457396 3.157937 2.294074 16 17 18 19 20 16 H 0.000000 17 H 2.428315 0.000000 18 H 4.351304 2.408706 0.000000 19 H 4.254061 2.925923 2.489368 0.000000 20 H 6.155922 6.228602 6.799466 4.353287 0.000000 21 H 5.332274 4.379254 5.066661 2.984852 3.074698 22 H 5.137482 5.002202 6.614831 4.899022 3.888817 23 H 2.961833 2.647523 4.554312 3.406069 4.521815 24 H 5.092700 3.989622 2.578251 1.774511 5.279498 25 H 4.021921 3.065998 1.771182 3.100109 6.955514 26 H 2.604592 1.774121 2.566938 3.985033 7.494482 27 H 1.775825 3.085619 4.029848 4.226818 6.532982 28 H 2.869152 3.854683 5.831670 4.524411 4.354584 29 H 3.856573 4.108962 3.813713 3.122544 5.256260 30 H 4.625902 4.961278 5.269170 3.181243 2.540543 21 22 23 24 25 21 H 0.000000 22 H 2.545929 0.000000 23 H 2.776355 2.410916 0.000000 24 H 4.607472 6.586777 5.034153 0.000000 25 H 5.950420 7.325285 5.165205 2.472047 0.000000 26 H 6.026357 6.642074 4.236492 4.362669 2.412353 27 H 6.114931 6.463410 4.300592 4.409170 3.001969 28 H 3.820504 2.631236 1.770371 5.918890 5.985452 29 H 5.472537 6.662384 4.943858 2.527091 2.635889 30 H 3.882781 4.951691 4.237195 3.560398 4.893992 26 27 28 29 30 26 H 0.000000 27 H 2.447447 0.000000 28 H 5.039279 4.255234 0.000000 29 H 4.012155 2.679444 5.095418 0.000000 30 H 5.744785 4.425515 4.068431 2.788209 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7232551 0.6596804 0.5847696 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7937753615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000088 0.000222 0.000215 Rot= 1.000000 0.000005 -0.000042 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.842094152470E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.89D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.07D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.35D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.18D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.34D-07 Max=9.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.44D-07 Max=2.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=2.09D-08 Max=2.40D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=2.34D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003315012 -0.000314937 0.001141797 2 6 0.000561307 -0.002876934 0.000516216 3 6 -0.001151550 -0.001514669 0.000668294 4 6 -0.000357654 0.000889385 0.000763132 5 6 0.002108776 0.000986115 0.000650551 6 6 0.004942940 0.001318994 -0.000661181 7 1 -0.000050583 0.000155905 0.000058738 8 1 0.000177598 0.000231217 0.000137914 9 1 0.000555955 0.000030969 -0.000155772 10 6 -0.000938965 -0.002234101 -0.001418323 11 6 0.001049627 0.000571740 -0.000761274 12 6 0.000701971 0.000413188 -0.000409853 13 6 0.000329584 0.000487827 0.001440733 14 6 -0.001511215 -0.001048060 -0.001581131 15 6 -0.008844300 0.002205069 -0.001360782 16 1 0.000269308 -0.000019835 0.000007651 17 1 0.000058034 0.000067932 -0.000055527 18 1 0.000273098 0.000128195 0.000165276 19 1 0.000075562 -0.000135955 -0.000412950 20 1 0.000434291 0.000312966 -0.000065852 21 1 0.000112672 -0.000056368 -0.000014275 22 1 -0.000124673 0.000134220 0.000055443 23 1 -0.000133577 -0.000177436 0.000043955 24 1 -0.000145760 -0.000067375 -0.000093273 25 1 -0.000116765 0.000062628 0.000365198 26 1 0.000061257 0.000043323 -0.000074228 27 1 0.000038958 0.000250820 -0.000031051 28 1 -0.000197058 -0.000149351 0.000032285 29 1 -0.001358379 0.000725634 0.000296462 30 1 -0.000135472 -0.000421108 0.000751826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008844300 RMS 0.001366424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000520 at pt 33 Maximum DWI gradient std dev = 0.005746336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 1.24847 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157922 -0.829494 -0.879993 2 6 0 0.550228 0.364773 -0.583276 3 6 0 1.267237 1.498223 0.084546 4 6 0 2.721529 1.115619 0.419600 5 6 0 2.804490 -0.329394 0.935071 6 6 0 2.368524 -1.314258 -0.160162 7 1 0 3.351344 1.220794 -0.484932 8 1 0 3.831101 -0.561194 1.268775 9 1 0 2.139392 -2.303584 0.291011 10 6 0 -0.847080 0.312582 -0.884795 11 6 0 -1.941140 1.303777 -0.707186 12 6 0 -2.517788 0.930756 0.707863 13 6 0 -2.711720 -0.583379 0.980855 14 6 0 -1.507154 -1.493472 0.540933 15 6 0 -1.340637 -1.003185 -0.859163 16 1 0 -1.603306 2.351381 -0.722366 17 1 0 -1.832233 1.341530 1.472247 18 1 0 -2.895364 -0.736566 2.057619 19 1 0 -0.633268 -1.318618 1.192174 20 1 0 3.199129 -1.493563 -0.872070 21 1 0 2.153640 -0.444159 1.823112 22 1 0 3.134085 1.813891 1.168682 23 1 0 0.728539 1.794510 1.006350 24 1 0 -1.766522 -2.558991 0.621148 25 1 0 -3.619635 -0.930627 0.453111 26 1 0 -3.485361 1.445407 0.836546 27 1 0 -2.728252 1.203070 -1.476622 28 1 0 1.251379 2.386509 -0.578138 29 1 0 -2.044577 -1.366939 -1.594353 30 1 0 0.767391 -1.516004 -1.631620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372446 0.000000 3 C 2.522014 1.498265 0.000000 4 C 2.813765 2.506807 1.540654 0.000000 5 C 2.501149 2.805164 2.535098 1.536442 0.000000 6 C 1.489533 2.510851 3.030308 2.522903 1.536086 7 H 3.028342 2.930648 2.178250 1.107207 2.172220 8 H 3.440215 3.879644 3.495283 2.182647 1.104093 9 H 2.123081 3.226445 3.906023 3.470787 2.180504 10 C 2.307465 1.430421 2.610690 3.883463 4.130134 11 C 3.766284 2.665332 3.310337 4.800576 5.280649 12 C 4.373855 3.376402 3.877751 5.250496 5.474143 13 C 4.300867 3.739759 4.579142 5.720297 5.522244 14 C 3.092334 2.991611 4.105578 4.970295 4.483380 15 C 2.504676 2.350062 3.734787 4.756654 4.566766 16 H 4.215114 2.933200 3.101451 4.640624 5.418700 17 H 4.380343 3.294746 3.399557 4.679301 4.957796 18 H 5.006729 4.478769 5.120015 6.137034 5.823593 19 H 2.782352 2.717847 3.573983 4.216283 3.586481 20 H 2.146526 3.248614 3.687561 2.950312 2.185586 21 H 2.906323 3.002666 2.753392 2.173764 1.106974 22 H 3.884556 3.441746 2.181770 1.104042 2.181026 23 H 3.260070 2.145426 1.108018 2.185676 2.970795 24 H 3.714426 3.919995 5.094372 5.803963 5.095469 25 H 4.961093 4.487751 5.469613 6.663228 6.470173 26 H 5.448097 4.412442 4.812015 6.229614 6.536196 27 H 4.426018 3.499892 4.299802 5.770912 6.227034 28 H 3.231489 2.139873 1.108356 2.184487 3.475353 29 H 3.324930 3.279346 4.689986 5.738891 5.566681 30 H 1.090300 2.164141 3.504374 3.866730 3.485071 6 7 8 9 10 6 C 0.000000 7 H 2.738230 0.000000 8 H 2.179013 2.545808 0.000000 9 H 1.111226 3.806856 2.617981 0.000000 10 C 3.675841 4.314105 5.223670 4.140755 0.000000 11 C 5.072134 5.297798 6.379758 5.537164 1.486936 12 C 5.446980 5.996131 6.545909 5.685423 2.389553 13 C 5.257849 6.493406 6.549191 5.193099 2.785728 14 C 3.942655 5.659032 5.467711 3.743800 2.393790 15 C 3.787247 5.205845 5.609844 3.889028 1.405525 16 H 5.434005 5.087549 6.479237 6.058334 2.180587 17 H 5.231092 5.542075 5.977886 5.518693 2.754071 18 H 5.741149 7.022620 6.774834 5.561045 3.735503 19 H 3.292352 5.013824 4.528814 3.077319 2.649591 20 H 1.108543 2.746048 2.419073 1.769726 4.431041 21 H 2.176378 3.087657 1.770555 2.409356 4.112145 22 H 3.483852 1.770142 2.477273 4.325889 4.724444 23 H 3.703342 3.071185 3.904370 4.392788 2.873171 24 H 4.388440 6.457766 5.978629 3.928153 3.370337 25 H 6.031692 7.355479 7.504349 5.922640 3.320033 26 H 6.548064 6.966871 7.598941 6.781621 3.347662 27 H 5.834992 6.159972 7.326319 6.254207 2.163802 28 H 3.888238 2.403628 4.330705 4.851902 2.966266 29 H 4.640596 6.086308 6.585615 4.683748 2.181344 30 H 2.183922 3.934688 4.325537 2.489814 2.551076 11 12 13 14 15 11 C 0.000000 12 C 1.572905 0.000000 13 C 2.646627 1.550722 0.000000 14 C 3.093662 2.631753 1.572507 0.000000 15 C 2.388676 2.753431 2.332761 1.492776 0.000000 16 H 1.100834 2.213596 3.569645 4.048217 3.367613 17 H 2.182479 1.105895 2.172610 3.001709 3.342877 18 H 3.566187 2.178157 1.103001 2.190974 3.316004 19 H 3.492142 2.974165 2.214768 1.103796 2.192682 20 H 5.854456 6.407545 6.260982 4.913825 4.566192 21 H 5.121026 4.995638 4.939687 4.018265 4.440392 22 H 5.434796 5.738985 6.321046 5.733569 5.663145 23 H 3.210017 3.372507 4.182151 4.003219 3.948256 24 H 4.088514 3.570750 2.219422 1.099563 2.189345 25 H 3.025921 2.178006 1.106076 2.187940 2.630809 26 H 2.188102 1.103460 2.176079 3.554954 3.670269 27 H 1.105315 2.211431 3.038235 3.582311 2.678487 28 H 3.373594 4.240239 5.191998 4.890406 4.276394 29 H 2.816112 3.286872 2.773219 2.205511 1.080903 30 H 4.017696 4.717225 4.449610 3.145481 2.302923 16 17 18 19 20 16 H 0.000000 17 H 2.426631 0.000000 18 H 4.351224 2.406530 0.000000 19 H 4.251510 2.931270 2.490955 0.000000 20 H 6.153810 6.232830 6.804334 4.356486 0.000000 21 H 5.330022 4.381663 5.062898 2.988247 3.075435 22 H 5.129116 4.997959 6.606761 4.899604 3.886920 23 H 2.955683 2.641932 4.543587 3.403031 4.521471 24 H 5.093469 3.992838 2.580498 1.774503 5.293630 25 H 4.027270 3.065312 1.771066 3.100828 6.969113 26 H 2.606364 1.774187 2.569070 3.987574 7.499288 27 H 1.775676 3.085102 4.034969 4.227333 6.539966 28 H 2.858541 3.847691 5.822052 4.518171 4.351446 29 H 3.844605 4.096941 3.802382 3.123917 5.294731 30 H 4.626404 4.955556 5.256784 3.158262 2.547699 21 22 23 24 25 21 H 0.000000 22 H 2.547222 0.000000 23 H 2.776626 2.411095 0.000000 24 H 4.613556 6.590739 5.032562 0.000000 25 H 5.953507 7.325104 5.161304 2.472616 0.000000 26 H 6.028441 6.638009 4.231745 4.363028 2.410517 27 H 6.118372 6.460475 4.297017 4.413465 3.011826 28 H 3.820046 2.631322 1.770431 5.916416 5.982778 29 H 5.491412 6.676120 4.944551 2.531155 2.619786 30 H 3.873720 4.952891 4.233190 3.547323 4.892316 26 27 28 29 30 26 H 0.000000 27 H 2.445954 0.000000 28 H 5.032267 4.247972 0.000000 29 H 3.986780 2.661995 5.097488 0.000000 30 H 5.740009 4.431355 4.071078 2.816163 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241934 0.6583540 0.5839222 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7057558649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000054 0.000249 0.000203 Rot= 1.000000 -0.000005 -0.000042 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.834466975325E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.89D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.46D-03 Max=3.01D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.28D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.31D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.11D-06 Max=5.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.35D-07 Max=9.30D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.39D-07 Max=1.97D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=1.97D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.23D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003047689 -0.000667049 0.001300922 2 6 0.000428641 -0.002942227 0.000474104 3 6 -0.001263752 -0.001613078 0.000646071 4 6 -0.000456613 0.000978004 0.000794646 5 6 0.002199546 0.001082809 0.000620985 6 6 0.005035560 0.001398656 -0.000691057 7 1 -0.000055942 0.000175719 0.000065438 8 1 0.000188828 0.000247537 0.000128139 9 1 0.000623155 0.000025542 -0.000166246 10 6 -0.000880766 -0.002169985 -0.001417668 11 6 0.001163252 0.000632888 -0.000675405 12 6 0.000757417 0.000500699 -0.000388569 13 6 0.000347271 0.000598801 0.001555526 14 6 -0.001812789 -0.001097260 -0.001752820 15 6 -0.008497592 0.002089761 -0.001403108 16 1 0.000286951 -0.000017706 0.000019259 17 1 0.000060804 0.000076867 -0.000052439 18 1 0.000304609 0.000145179 0.000178528 19 1 0.000050797 -0.000173621 -0.000421995 20 1 0.000430733 0.000367068 -0.000091266 21 1 0.000128190 -0.000058134 -0.000013217 22 1 -0.000146001 0.000144292 0.000062535 23 1 -0.000146509 -0.000195694 0.000044290 24 1 -0.000195485 -0.000067763 -0.000122509 25 1 -0.000130349 0.000079697 0.000404841 26 1 0.000065649 0.000051235 -0.000074929 27 1 0.000053547 0.000266937 -0.000028358 28 1 -0.000212979 -0.000152824 0.000037438 29 1 -0.001285359 0.000707566 0.000270731 30 1 -0.000088505 -0.000413915 0.000696130 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497592 RMS 0.001356243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.005041167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.42680 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163349 -0.830903 -0.877375 2 6 0 0.550988 0.359190 -0.582430 3 6 0 1.264785 1.495146 0.085725 4 6 0 2.720584 1.117513 0.421093 5 6 0 2.808631 -0.327299 0.936179 6 6 0 2.377904 -1.311583 -0.161465 7 1 0 3.350071 1.224897 -0.483436 8 1 0 3.835450 -0.555579 1.271477 9 1 0 2.153790 -2.303214 0.287282 10 6 0 -0.848677 0.308637 -0.887405 11 6 0 -1.938876 1.305001 -0.708356 12 6 0 -2.516328 0.931767 0.707174 13 6 0 -2.711061 -0.582143 0.983825 14 6 0 -1.510773 -1.495568 0.537558 15 6 0 -1.355966 -0.999398 -0.861762 16 1 0 -1.596759 2.351123 -0.721800 17 1 0 -1.830858 1.343336 1.471150 18 1 0 -2.888336 -0.733203 2.061886 19 1 0 -0.632247 -1.322875 1.183058 20 1 0 3.208666 -1.484912 -0.874461 21 1 0 2.156594 -0.445458 1.822889 22 1 0 3.130637 1.817206 1.170164 23 1 0 0.725162 1.790029 1.007350 24 1 0 -1.771447 -2.560527 0.618098 25 1 0 -3.622849 -0.928725 0.462336 26 1 0 -3.483868 1.446644 0.834878 27 1 0 -2.727010 1.209098 -1.477267 28 1 0 1.246496 2.383123 -0.577290 29 1 0 -2.073074 -1.352186 -1.589860 30 1 0 0.765287 -1.525844 -1.617543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370511 0.000000 3 C 2.519594 1.498776 0.000000 4 C 2.811997 2.507839 1.540919 0.000000 5 C 2.499910 2.806135 2.535358 1.536407 0.000000 6 C 1.489538 2.511238 3.029499 2.521371 1.535957 7 H 3.027087 2.931571 2.178393 1.107230 2.172045 8 H 3.439984 3.880910 3.495683 2.182960 1.104035 9 H 2.122522 3.227037 3.906212 3.469946 2.180395 10 C 2.312337 1.433398 2.611801 3.886653 4.135913 11 C 3.770207 2.666429 3.306080 4.798060 5.282777 12 C 4.376965 3.376292 3.873036 5.248008 5.476576 13 C 4.305461 3.739014 4.574829 5.719114 5.525777 14 C 3.097539 2.990880 4.105149 4.974549 4.492328 15 C 2.524992 2.358021 3.740163 4.769202 4.585649 16 H 4.215174 2.932582 3.094063 4.633298 5.415746 17 H 4.382712 3.295288 3.394916 4.676456 4.960048 18 H 5.006491 4.473777 5.110691 6.130035 5.821289 19 H 2.776974 2.710412 3.569889 4.216344 3.590510 20 H 2.147338 3.247961 3.685292 2.947762 2.185981 21 H 2.902849 3.001831 2.753000 2.173935 1.106964 22 H 3.882670 3.442671 2.182003 1.104003 2.181133 23 H 3.257834 2.145934 1.107945 2.185791 2.971361 24 H 3.720358 3.919148 5.094174 5.809055 5.105448 25 H 4.971125 4.491233 5.468633 6.665428 6.476895 26 H 5.451207 4.412639 4.807628 6.226939 6.538554 27 H 4.433550 3.502620 4.296416 5.769613 6.231257 28 H 3.229076 2.140108 1.108344 2.184371 3.475233 29 H 3.354669 3.290810 4.696401 5.755215 5.591271 30 H 1.090525 2.161189 3.503855 3.868664 3.483283 6 7 8 9 10 6 C 0.000000 7 H 2.735417 0.000000 8 H 2.179290 2.546647 0.000000 9 H 1.111275 3.804295 2.617412 0.000000 10 C 3.682788 4.316504 5.229597 4.149273 0.000000 11 C 5.077420 5.294334 6.381563 5.546209 1.487728 12 C 5.453500 5.993172 6.547955 5.696614 2.389985 13 C 5.267004 6.492732 6.552881 5.207114 2.786299 14 C 3.955287 5.663141 5.477620 3.760845 2.392498 15 C 3.811779 5.218947 5.630141 3.916456 1.403195 16 H 5.433906 5.079008 6.475412 6.061989 2.181467 17 H 5.237147 5.538633 5.979364 5.529583 2.756458 18 H 5.745528 7.016448 6.772414 5.571103 3.734160 19 H 3.296798 5.012704 4.533969 3.086338 2.644899 20 H 1.108410 2.741526 2.421068 1.769754 4.436105 21 H 2.176422 3.087655 1.770520 2.410260 4.116553 22 H 3.482695 1.770134 2.477324 4.325687 4.726977 23 H 3.703739 3.071150 3.904552 4.394782 2.874297 24 H 4.402805 6.463185 5.990326 3.947548 3.368998 25 H 6.045225 7.358952 7.511336 5.940490 3.323987 26 H 6.554456 6.963465 7.600785 6.792973 3.347469 27 H 5.843399 6.157829 7.330454 6.266752 2.164925 28 H 3.886367 2.403190 4.330888 4.851023 2.964695 29 H 4.674737 6.105410 6.613054 4.721705 2.179662 30 H 2.183256 3.941305 4.325940 2.482057 2.550157 11 12 13 14 15 11 C 0.000000 12 C 1.573683 0.000000 13 C 2.649728 1.551252 0.000000 14 C 3.094958 2.632843 1.572955 0.000000 15 C 2.381927 2.745432 2.327353 1.492731 0.000000 16 H 1.100725 2.214079 3.571397 4.048507 3.362078 17 H 2.182518 1.105857 2.172491 3.005566 3.340121 18 H 3.567911 2.178476 1.102932 2.191450 3.311605 19 H 3.491484 2.976514 2.215817 1.103767 2.193101 20 H 5.857338 6.412290 6.269879 4.926157 4.590398 21 H 5.122908 4.997776 4.941333 4.025468 4.455590 22 H 5.430577 5.734682 6.317993 5.737365 5.673764 23 H 3.205620 3.366597 4.175569 4.001907 3.950389 24 H 4.090210 3.571960 2.220502 1.099352 2.190829 25 H 3.032460 2.178477 1.106086 2.188111 2.626211 26 H 2.188294 1.103423 2.176096 3.555012 3.659190 27 H 1.105250 2.212031 3.043974 3.585243 2.671341 28 H 3.365431 4.232626 5.185764 4.887706 4.277287 29 H 2.802803 3.269446 2.761131 2.205141 1.081124 30 H 4.019055 4.713083 4.443273 3.134617 2.312588 16 17 18 19 20 16 H 0.000000 17 H 2.424761 0.000000 18 H 4.350879 2.404006 0.000000 19 H 4.249356 2.937405 2.491985 0.000000 20 H 6.150657 6.236801 6.808865 4.360304 0.000000 21 H 5.327660 4.384436 5.058778 2.992805 3.076202 22 H 5.119850 4.993153 6.597560 4.900977 3.884658 23 H 2.948915 2.635883 4.531679 3.400530 4.520425 24 H 5.094129 3.996420 2.582842 1.774468 5.309069 25 H 4.032942 3.064506 1.770959 3.101369 6.983263 26 H 2.608162 1.774249 2.571369 3.990389 7.503724 27 H 1.775506 3.084522 4.040317 4.228031 6.546245 28 H 2.847105 3.840231 5.811504 4.512530 4.347427 29 H 3.833394 4.085865 3.792497 3.125046 5.331622 30 H 4.627363 4.950978 5.245515 3.136504 2.554203 21 22 23 24 25 21 H 0.000000 22 H 2.548423 0.000000 23 H 2.776959 2.411133 0.000000 24 H 4.621097 6.595434 5.031094 0.000000 25 H 5.957064 7.324666 5.156923 2.472797 0.000000 26 H 6.030840 6.633357 4.226535 4.363118 2.408418 27 H 6.121942 6.456835 4.292819 4.417435 3.022396 28 H 3.819687 2.631320 1.770490 5.914102 5.979940 29 H 5.509910 6.688901 4.944607 2.534984 2.606267 30 H 3.865170 4.954006 4.229265 3.536053 4.892666 26 27 28 29 30 26 H 0.000000 27 H 2.444438 0.000000 28 H 5.024695 4.239934 0.000000 29 H 3.962719 2.645843 5.098763 0.000000 30 H 5.736320 4.437986 4.073538 2.843803 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7249975 0.6570486 0.5830772 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6148529291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000023 0.000273 0.000190 Rot= 1.000000 -0.000015 -0.000043 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826932458929E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.44D-03 Max=2.96D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.23D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.03D-06 Max=5.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.28D-07 Max=9.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.85D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.16D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002758203 -0.000985677 0.001436702 2 6 0.000304815 -0.002978889 0.000438483 3 6 -0.001363646 -0.001687609 0.000616344 4 6 -0.000557606 0.001056068 0.000811805 5 6 0.002249692 0.001164704 0.000570761 6 6 0.005040180 0.001461425 -0.000718308 7 1 -0.000061257 0.000194004 0.000071201 8 1 0.000196931 0.000260182 0.000114188 9 1 0.000677528 0.000022037 -0.000175511 10 6 -0.000815655 -0.002086735 -0.001384839 11 6 0.001267875 0.000682973 -0.000576924 12 6 0.000808709 0.000588351 -0.000353240 13 6 0.000361213 0.000711215 0.001635954 14 6 -0.002088756 -0.001135305 -0.001894113 15 6 -0.008016561 0.001936548 -0.001432806 16 1 0.000300840 -0.000015680 0.000030297 17 1 0.000062937 0.000085187 -0.000047590 18 1 0.000331158 0.000159566 0.000187028 19 1 0.000023184 -0.000211470 -0.000421926 20 1 0.000418394 0.000414214 -0.000114795 21 1 0.000142270 -0.000058935 -0.000012229 22 1 -0.000166139 0.000151773 0.000069094 23 1 -0.000157816 -0.000210464 0.000043795 24 1 -0.000245878 -0.000066656 -0.000150980 25 1 -0.000140446 0.000097626 0.000436384 26 1 0.000069801 0.000059504 -0.000074443 27 1 0.000067472 0.000278104 -0.000024165 28 1 -0.000227009 -0.000154988 0.000041098 29 1 -0.001190968 0.000674724 0.000236910 30 1 -0.000049465 -0.000405795 0.000641825 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016561 RMS 0.001331325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 33 Maximum DWI gradient std dev = 0.004478788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.60513 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168326 -0.832928 -0.874485 2 6 0 0.551531 0.353458 -0.581622 3 6 0 1.262104 1.491886 0.086867 4 6 0 2.719429 1.119584 0.422639 5 6 0 2.812921 -0.325019 0.937200 6 6 0 2.387423 -1.308747 -0.162844 7 1 0 3.348657 1.229479 -0.481796 8 1 0 3.840044 -0.549601 1.273888 9 1 0 2.169554 -2.302952 0.283312 10 6 0 -0.850173 0.304778 -0.889981 11 6 0 -1.936377 1.306335 -0.709356 12 6 0 -2.514742 0.932964 0.706547 13 6 0 -2.710361 -0.580670 0.986975 14 6 0 -1.514963 -1.497771 0.533869 15 6 0 -1.370627 -0.995859 -0.864465 16 1 0 -1.589794 2.350910 -0.720988 17 1 0 -1.829408 1.345358 1.470154 18 1 0 -2.880637 -0.729480 2.066424 19 1 0 -0.631825 -1.328059 1.173827 20 1 0 3.218101 -1.475119 -0.877438 21 1 0 2.159905 -0.446795 1.822685 22 1 0 3.126687 1.820738 1.171823 23 1 0 0.721474 1.785161 1.008353 24 1 0 -1.777593 -2.562062 0.614362 25 1 0 -3.626363 -0.926390 0.472343 26 1 0 -3.482251 1.448094 0.833198 27 1 0 -2.725445 1.215453 -1.477826 28 1 0 1.241217 2.379634 -0.576359 29 1 0 -2.099817 -1.337912 -1.585969 30 1 0 0.764021 -1.535561 -1.604190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368838 0.000000 3 C 2.517489 1.499270 0.000000 4 C 2.810828 2.509038 1.541151 0.000000 5 C 2.498973 2.807318 2.535595 1.536357 0.000000 6 C 1.489641 2.511732 3.028571 2.519883 1.535860 7 H 3.026808 2.932796 2.178517 1.107252 2.171872 8 H 3.440037 3.882364 3.496063 2.183250 1.103982 9 H 2.122244 3.228409 3.906770 3.469226 2.180300 10 C 2.317101 1.436046 2.612503 3.889594 4.141678 11 C 3.773976 2.667204 3.301316 4.795083 5.284723 12 C 4.379844 3.375979 3.867940 5.245186 5.479025 13 C 4.309627 3.738051 4.570138 5.717688 5.529419 14 C 3.102502 2.990279 4.104871 4.979257 4.502066 15 C 2.544196 2.365449 3.745021 4.781244 4.604139 16 H 4.215164 2.931639 3.086077 4.625305 5.412401 17 H 4.385051 3.295833 3.390044 4.673348 4.962401 18 H 5.005373 4.468186 5.100531 6.122239 5.818535 19 H 2.771513 2.703596 3.566586 4.217362 3.595602 20 H 2.148021 3.246813 3.682245 2.944717 2.186278 21 H 2.899492 3.001327 2.752743 2.174107 1.106953 22 H 3.881301 3.443677 2.182188 1.103972 2.181232 23 H 3.255633 2.146316 1.107893 2.185836 2.971881 24 H 3.726259 3.918603 5.094360 5.815022 5.116776 25 H 4.981137 4.494847 5.467519 6.667651 6.483990 26 H 5.454092 4.412634 4.802899 6.223931 6.540944 27 H 4.440871 3.504966 4.292462 5.767808 6.235295 28 H 3.227188 2.140347 1.108333 2.184224 3.475092 29 H 3.382600 3.301377 4.701984 5.770523 5.614920 30 H 1.090699 2.158515 3.503312 3.870588 3.481675 6 7 8 9 10 6 C 0.000000 7 H 2.732818 0.000000 8 H 2.179589 2.547354 0.000000 9 H 1.111290 3.801808 2.616489 0.000000 10 C 3.689745 4.318780 5.235497 4.158801 0.000000 11 C 5.082575 5.290489 6.383165 5.556169 1.488482 12 C 5.460067 5.989952 6.550052 5.709020 2.390462 13 C 5.276322 6.491966 6.556758 5.222543 2.786984 14 C 3.968596 5.667827 5.488419 3.779783 2.391334 15 C 3.835767 5.231654 5.650026 3.944460 1.401135 16 H 5.433494 5.069824 6.471138 6.066279 2.182258 17 H 5.243340 5.534970 5.980976 5.541701 2.758975 18 H 5.749578 7.009640 6.769640 5.582090 3.732668 19 H 3.301957 5.012617 4.540222 3.096959 2.640670 20 H 1.108310 2.736499 2.423139 1.769774 4.440613 21 H 2.176477 3.087663 1.770484 2.411447 4.121164 22 H 3.481598 1.770118 2.477459 4.325549 4.729121 23 H 3.703964 3.071061 3.904753 4.397190 2.874940 24 H 4.418393 6.469604 6.003566 3.969470 3.367778 25 H 6.059313 7.362680 7.518755 5.960143 3.328503 26 H 6.560895 6.959763 7.602697 6.805558 3.347290 27 H 5.851681 6.155240 7.334370 6.280270 2.165995 28 H 3.884448 2.402728 4.331019 4.850510 2.962650 29 H 4.707596 6.123444 6.639440 4.759521 2.178174 30 H 2.182740 3.947854 4.326356 2.475293 2.550013 11 12 13 14 15 11 C 0.000000 12 C 1.574387 0.000000 13 C 2.652806 1.551772 0.000000 14 C 3.096161 2.633980 1.573326 0.000000 15 C 2.375758 2.738145 2.322735 1.492678 0.000000 16 H 1.100633 2.214488 3.573090 4.048779 3.357004 17 H 2.182482 1.105824 2.172355 3.009799 3.337997 18 H 3.569472 2.178731 1.102882 2.191817 3.307749 19 H 3.491170 2.979254 2.216712 1.103757 2.193358 20 H 5.859469 6.416647 6.278752 4.939048 4.613706 21 H 5.124864 5.000182 4.943260 4.033640 4.470672 22 H 5.425686 5.729777 6.314433 5.741463 5.683795 23 H 3.200621 3.360122 4.168346 4.000554 3.952013 24 H 4.091691 3.573107 2.221443 1.099167 2.192155 25 H 3.039330 2.178934 1.106087 2.188212 2.623019 26 H 2.188446 1.103392 2.176086 3.554989 3.648825 27 H 1.105185 2.212619 3.049842 3.588004 2.664891 28 H 3.356600 4.224444 5.179033 4.885018 4.277696 29 H 2.790556 3.253409 2.750676 2.204841 1.081335 30 H 4.021100 4.709927 4.438162 3.125139 2.322756 16 17 18 19 20 16 H 0.000000 17 H 2.422736 0.000000 18 H 4.350259 2.401162 0.000000 19 H 4.247686 2.944346 2.492425 0.000000 20 H 6.146448 6.240483 6.812996 4.364773 0.000000 21 H 5.325192 4.387563 5.054343 2.998566 3.076995 22 H 5.109698 4.987771 6.587251 4.903197 3.882075 23 H 2.941539 2.629389 4.518644 3.398667 4.518714 24 H 5.094676 4.000375 2.585256 1.774415 5.325774 25 H 4.038855 3.063579 1.770868 3.101721 6.997836 26 H 2.609974 1.774305 2.573833 3.993493 7.507741 27 H 1.775322 3.083885 4.045808 4.228944 6.551746 28 H 2.834848 3.832320 5.800050 4.507596 4.342561 29 H 3.823052 4.075898 3.784157 3.125951 5.366665 30 H 4.628730 4.947439 5.235142 3.115898 2.560142 21 22 23 24 25 21 H 0.000000 22 H 2.549509 0.000000 23 H 2.777382 2.411024 0.000000 24 H 4.630149 6.600883 5.029802 0.000000 25 H 5.961068 7.323911 5.152039 2.472558 0.000000 26 H 6.033541 6.628091 4.220853 4.362924 2.406068 27 H 6.125609 6.452477 4.287995 4.421007 3.033531 28 H 3.819437 2.631255 1.770548 5.911970 5.976864 29 H 5.527951 6.700660 4.944065 2.538470 2.595446 30 H 3.857120 4.955116 4.225444 3.526398 4.894748 26 27 28 29 30 26 H 0.000000 27 H 2.442890 0.000000 28 H 5.016550 4.231119 0.000000 29 H 3.940219 2.631118 5.099213 0.000000 30 H 5.733575 4.445269 4.075892 2.870709 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7256697 0.6557772 0.5822425 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5223890218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000004 0.000294 0.000176 Rot= 1.000000 -0.000024 -0.000043 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819548594770E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.26D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.96D-06 Max=5.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.14D-07 Max=8.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.25D-07 Max=1.57D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.75D-08 Max=2.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002471519 -0.001259379 0.001548238 2 6 0.000196059 -0.002993347 0.000414488 3 6 -0.001450396 -0.001738479 0.000583960 4 6 -0.000656678 0.001123575 0.000817346 5 6 0.002266689 0.001232062 0.000504802 6 6 0.004979167 0.001508584 -0.000744503 7 1 -0.000066559 0.000210471 0.000075964 8 1 0.000202285 0.000269604 0.000097517 9 1 0.000718640 0.000020881 -0.000183511 10 6 -0.000748965 -0.001998194 -0.001326401 11 6 0.001362912 0.000720830 -0.000474668 12 6 0.000858378 0.000673194 -0.000308184 13 6 0.000372749 0.000819978 0.001681743 14 6 -0.002331600 -0.001165377 -0.002003876 15 6 -0.007467063 0.001761834 -0.001453086 16 1 0.000311520 -0.000014041 0.000039953 17 1 0.000064913 0.000092576 -0.000041586 18 1 0.000352004 0.000170946 0.000190780 19 1 -0.000005226 -0.000247746 -0.000415102 20 1 0.000399798 0.000452883 -0.000135386 21 1 0.000154621 -0.000058992 -0.000011568 22 1 -0.000184454 0.000156816 0.000075017 23 1 -0.000167324 -0.000221531 0.000042749 24 1 -0.000294478 -0.000064349 -0.000177045 25 1 -0.000146884 0.000115785 0.000459150 26 1 0.000074013 0.000067897 -0.000073067 27 1 0.000080297 0.000284721 -0.000018943 28 1 -0.000239059 -0.000156102 0.000043345 29 1 -0.001087491 0.000632868 0.000198724 30 1 -0.000019389 -0.000397969 0.000593152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467063 RMS 0.001298515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000215 at pt 33 Maximum DWI gradient std dev = 0.004029546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.78346 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172876 -0.835507 -0.871342 2 6 0 0.551880 0.347584 -0.580827 3 6 0 1.259201 1.488468 0.087975 4 6 0 2.718058 1.121829 0.424225 5 6 0 2.817325 -0.322565 0.938107 6 6 0 2.397012 -1.305759 -0.164307 7 1 0 3.347091 1.234534 -0.480024 8 1 0 3.844852 -0.543291 1.275954 9 1 0 2.186501 -2.302755 0.279109 10 6 0 -0.851570 0.300994 -0.892489 11 6 0 -1.933641 1.307762 -0.710183 12 6 0 -2.513020 0.934353 0.705998 13 6 0 -2.709620 -0.578955 0.990260 14 6 0 -1.519695 -1.500081 0.529900 15 6 0 -1.384564 -0.992591 -0.867273 16 1 0 -1.582436 2.350731 -0.719955 17 1 0 -1.827874 1.347588 1.469278 18 1 0 -2.872344 -0.725439 2.071158 19 1 0 -0.632027 -1.334178 1.164575 20 1 0 3.227348 -1.464300 -0.880970 21 1 0 2.163559 -0.448163 1.822490 22 1 0 3.122244 1.824456 1.173659 23 1 0 0.717491 1.779958 1.009354 24 1 0 -1.784974 -2.563584 0.609967 25 1 0 -3.630121 -0.923597 0.483003 26 1 0 -3.480495 1.449774 0.831520 27 1 0 -2.723565 1.222075 -1.478279 28 1 0 1.235550 2.376045 -0.575369 29 1 0 -2.124712 -1.324235 -1.582749 30 1 0 0.763403 -1.545231 -1.591435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367383 0.000000 3 C 2.515671 1.499738 0.000000 4 C 2.810203 2.510360 1.541348 0.000000 5 C 2.498285 2.808647 2.535807 1.536295 0.000000 6 C 1.489814 2.512278 3.027535 2.518456 1.535790 7 H 3.027443 2.934288 2.178622 1.107272 2.171706 8 H 3.440309 3.883935 3.496417 2.183513 1.103934 9 H 2.122214 3.230444 3.907658 3.468629 2.180223 10 C 2.321737 1.438394 2.612807 3.892268 4.147373 11 C 3.777568 2.667676 3.296051 4.791634 5.286446 12 C 4.382492 3.375475 3.862466 5.242015 5.481451 13 C 4.313369 3.736866 4.565073 5.716008 5.533134 14 C 3.107262 2.989816 4.104751 4.984388 4.512529 15 C 2.562263 2.372327 3.749353 4.792729 4.622143 16 H 4.215064 2.930402 3.077523 4.616665 5.408658 17 H 4.387357 3.296387 3.384948 4.669968 4.964819 18 H 5.003421 4.462030 5.089603 6.113704 5.815363 19 H 2.766100 2.697478 3.564147 4.219379 3.601761 20 H 2.148565 3.245171 3.678491 2.941253 2.186485 21 H 2.896242 3.001108 2.752625 2.174279 1.106941 22 H 3.880396 3.444727 2.182322 1.103949 2.181321 23 H 3.253467 2.146577 1.107860 2.185813 2.972370 24 H 3.732212 3.918390 5.094959 5.821861 5.129425 25 H 4.991071 4.498530 5.466221 6.669828 6.491373 26 H 5.456749 4.412436 4.797819 6.220570 6.543324 27 H 4.447950 3.506949 4.287953 5.765486 6.239094 28 H 3.225770 2.140582 1.108322 2.184050 3.474927 29 H 3.408671 3.311038 4.706749 5.784773 5.637534 30 H 1.090830 2.156112 3.502793 3.872566 3.480243 6 7 8 9 10 6 C 0.000000 7 H 2.730461 0.000000 8 H 2.179896 2.547918 0.000000 9 H 1.111276 3.799430 2.615252 0.000000 10 C 3.696646 4.320924 5.241311 4.169176 0.000000 11 C 5.087537 5.286253 6.384522 5.566876 1.489193 12 C 5.466621 5.986457 6.552161 5.722465 2.390966 13 C 5.285731 6.491088 6.560792 5.239200 2.787723 14 C 3.982497 5.673066 5.500037 3.800404 2.390283 15 C 3.859088 5.243912 5.669399 3.972811 1.399315 16 H 5.432740 5.060010 6.466410 6.071074 2.182968 17 H 5.249620 5.531078 5.982693 5.554882 2.761606 18 H 5.753276 7.002242 6.766553 5.593861 3.730991 19 H 3.307841 5.013619 4.547566 3.109066 2.636949 20 H 1.108241 2.731080 2.425260 1.769789 4.444544 21 H 2.176541 3.087683 1.770451 2.412895 4.125936 22 H 3.480569 1.770094 2.477671 4.325472 4.730867 23 H 3.704041 3.070917 3.904990 4.399976 2.875116 24 H 4.435159 6.477027 6.018311 3.993759 3.366664 25 H 6.073829 7.366576 7.526528 5.981367 3.333458 26 H 6.567322 6.955746 7.604639 6.819199 3.347110 27 H 5.859759 6.152197 7.338011 6.294568 2.167003 28 H 3.882480 2.402238 4.331094 4.850321 2.960148 29 H 4.739020 6.140353 6.664664 4.796934 2.176860 30 H 2.182366 3.954462 4.326792 2.469410 2.550532 11 12 13 14 15 11 C 0.000000 12 C 1.575019 0.000000 13 C 2.655815 1.552274 0.000000 14 C 3.097280 2.635180 1.573634 0.000000 15 C 2.370187 2.731613 2.318899 1.492614 0.000000 16 H 1.100556 2.214827 3.574694 4.049052 3.352410 17 H 2.182390 1.105796 2.172211 3.014403 3.336530 18 H 3.570844 2.178918 1.102850 2.192078 3.304426 19 H 3.491242 2.982392 2.217462 1.103762 2.193490 20 H 5.860828 6.420579 6.287521 4.952399 4.635993 21 H 5.126866 5.002829 4.945461 4.042732 4.485577 22 H 5.420130 5.724264 6.310361 5.745831 5.693196 23 H 3.195039 3.353099 4.160519 3.999191 3.953149 24 H 4.092948 3.574191 2.222239 1.099010 2.193305 25 H 3.046424 2.179362 1.106079 2.188249 2.621170 26 H 2.188555 1.103368 2.176048 3.554906 3.639226 27 H 1.105121 2.213183 3.055746 3.590573 2.659134 28 H 3.347115 4.215704 5.171806 4.882351 4.277607 29 H 2.779441 3.238884 2.741885 2.204598 1.081533 30 H 4.023708 4.707599 4.434042 3.116832 2.333150 16 17 18 19 20 16 H 0.000000 17 H 2.420594 0.000000 18 H 4.349367 2.398044 0.000000 19 H 4.246561 2.952078 2.492283 0.000000 20 H 6.141205 6.243849 6.816687 4.369893 0.000000 21 H 5.322623 4.391016 5.049657 3.005525 3.077803 22 H 5.098701 4.981813 6.575907 4.906282 3.879235 23 H 2.933590 2.622471 4.504592 3.397519 4.516405 24 H 5.095116 4.004688 2.587708 1.774350 5.343659 25 H 4.044916 3.062534 1.770799 3.101884 7.012679 26 H 2.611786 1.774354 2.576451 3.996884 7.511298 27 H 1.775132 3.083197 4.051351 4.230086 6.556428 28 H 2.821806 3.823986 5.787754 4.503444 4.336923 29 H 3.813640 4.067139 3.777373 3.126659 5.399691 30 H 4.630437 4.944804 5.225448 3.096346 2.565606 21 22 23 24 25 21 H 0.000000 22 H 2.550462 0.000000 23 H 2.777918 2.410771 0.000000 24 H 4.640704 6.607075 5.028737 0.000000 25 H 5.965484 7.322789 5.146647 2.471892 0.000000 26 H 6.036517 6.622205 4.214704 4.362444 2.403485 27 H 6.129335 6.447412 4.282571 4.424131 3.045057 28 H 3.819304 2.631152 1.770608 5.910036 5.973487 29 H 5.545487 6.711378 4.942988 2.541537 2.587296 30 H 3.849529 4.956275 4.221740 3.518159 4.898243 26 27 28 29 30 26 H 0.000000 27 H 2.441303 0.000000 28 H 5.007833 4.221550 0.000000 29 H 3.919435 2.617868 5.098848 0.000000 30 H 5.731617 4.453059 4.078200 2.896571 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7262162 0.6545514 0.5814250 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4296639951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000027 0.000310 0.000161 Rot= 1.000000 -0.000032 -0.000043 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812342925538E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.86D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=2.87D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.26D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.92D-06 Max=5.15D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=8.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.18D-07 Max=1.39D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.67D-08 Max=1.94D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=1.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002202842 -0.001484065 0.001636389 2 6 0.000104431 -0.002989689 0.000404127 3 6 -0.001523309 -0.001766796 0.000552376 4 6 -0.000750286 0.001180633 0.000813819 5 6 0.002258044 0.001285693 0.000428005 6 6 0.004871563 0.001541391 -0.000769988 7 1 -0.000071808 0.000224917 0.000079707 8 1 0.000205303 0.000276268 0.000079424 9 1 0.000747083 0.000022034 -0.000190116 10 6 -0.000683935 -0.001913285 -0.001248906 11 6 0.001448051 0.000746129 -0.000375380 12 6 0.000908203 0.000752274 -0.000257790 13 6 0.000382513 0.000920627 0.001694869 14 6 -0.002537706 -0.001189453 -0.002083026 15 6 -0.006898992 0.001578664 -0.001465545 16 1 0.000319464 -0.000012949 0.000047716 17 1 0.000067126 0.000098745 -0.000035009 18 1 0.000366811 0.000179080 0.000190131 19 1 -0.000032870 -0.000280986 -0.000403748 20 1 0.000377138 0.000482520 -0.000152549 21 1 0.000165130 -0.000058485 -0.000011379 22 1 -0.000200483 0.000159669 0.000080221 23 1 -0.000174993 -0.000228908 0.000041420 24 1 -0.000339269 -0.000061076 -0.000199525 25 1 -0.000149883 0.000133559 0.000473153 26 1 0.000078493 0.000076184 -0.000070842 27 1 0.000091771 0.000287321 -0.000013179 28 1 -0.000249024 -0.000156311 0.000044371 29 1 -0.000983774 0.000586920 0.000159571 30 1 0.000002362 -0.000390626 0.000551682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898992 RMS 0.001262409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000209746 Current lowest Hessian eigenvalue = 0.0000358884 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003690795 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 1.96180 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177027 -0.838569 -0.867972 2 6 0 0.552063 0.341584 -0.580017 3 6 0 1.256088 1.484923 0.089051 4 6 0 2.716471 1.124237 0.425839 5 6 0 2.821811 -0.319950 0.938879 6 6 0 2.406611 -1.302634 -0.165857 7 1 0 3.345367 1.240044 -0.478135 8 1 0 3.849842 -0.536684 1.277639 9 1 0 2.204430 -2.302577 0.274689 10 6 0 -0.852872 0.297271 -0.894896 11 6 0 -1.930672 1.309267 -0.710840 12 6 0 -2.511151 0.935930 0.705538 13 6 0 -2.708838 -0.577002 0.993628 14 6 0 -1.524930 -1.502494 0.525689 15 6 0 -1.397757 -0.989610 -0.870178 16 1 0 -1.574715 2.350572 -0.718736 17 1 0 -1.826239 1.350006 1.468536 18 1 0 -2.863555 -0.721132 2.076000 19 1 0 -0.632854 -1.341203 1.155376 20 1 0 3.236336 -1.452598 -0.885007 21 1 0 2.167536 -0.449553 1.822291 22 1 0 3.117335 1.828326 1.175665 23 1 0 0.713235 1.774480 1.010350 24 1 0 -1.793560 -2.565082 0.604966 25 1 0 -3.634059 -0.920330 0.494162 26 1 0 -3.478581 1.451692 0.829862 27 1 0 -2.721384 1.228896 -1.478610 28 1 0 1.229519 2.372369 -0.574341 29 1 0 -2.147756 -1.311225 -1.580228 30 1 0 0.763264 -1.554902 -1.579157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366111 0.000000 3 C 2.514112 1.500176 0.000000 4 C 2.810061 2.511764 1.541506 0.000000 5 C 2.497796 2.810059 2.535994 1.536224 0.000000 6 C 1.490033 2.512834 3.026411 2.517106 1.535741 7 H 3.028911 2.936011 2.178705 1.107290 2.171548 8 H 3.440744 3.885561 3.496741 2.183747 1.103893 9 H 2.122393 3.233022 3.908833 3.468154 2.180164 10 C 2.326231 1.440470 2.612734 3.894666 4.152949 11 C 3.780964 2.667864 3.290307 4.787715 5.287912 12 C 4.384911 3.374786 3.856623 5.238486 5.483810 13 C 4.316703 3.735456 4.559652 5.714069 5.536890 14 C 3.111858 2.989499 4.104798 4.989907 4.523637 15 C 2.579212 2.378670 3.753176 4.803633 4.639600 16 H 4.214852 2.928900 3.068438 4.607410 5.404518 17 H 4.389617 3.296938 3.379633 4.666306 4.967259 18 H 5.000707 4.455360 5.078002 6.104516 5.811831 19 H 2.760842 2.692098 3.562603 4.222393 3.608953 20 H 2.148971 3.243059 3.674126 2.937457 2.186614 21 H 2.893087 3.001123 2.752645 2.174448 1.106928 22 H 3.879894 3.445786 2.182406 1.103935 2.181397 23 H 3.251341 2.146726 1.107846 2.185732 2.972850 24 H 3.738286 3.918525 5.095985 5.829541 5.143322 25 H 5.000865 4.502211 5.464695 6.671893 6.498961 26 H 5.459178 4.412050 4.792389 6.216843 6.545650 27 H 4.454761 3.508596 4.282918 5.762651 6.242610 28 H 3.224763 2.140810 1.108312 2.183855 3.474739 29 H 3.432914 3.319823 4.710742 5.797973 5.659074 30 H 1.090925 2.153961 3.502333 3.874638 3.478969 6 7 8 9 10 6 C 0.000000 7 H 2.728369 0.000000 8 H 2.180201 2.548332 0.000000 9 H 1.111235 3.797190 2.613746 0.000000 10 C 3.703434 4.322930 5.246990 4.180220 0.000000 11 C 5.092255 5.281623 6.385603 5.578150 1.489854 12 C 5.473106 5.982673 6.554245 5.736747 2.391477 13 C 5.295165 6.490081 6.564950 5.256870 2.788456 14 C 3.996898 5.678818 5.512385 3.822467 2.389325 15 C 3.881658 5.255691 5.688195 4.001294 1.397703 16 H 5.431625 5.049592 6.461236 6.076235 2.183606 17 H 5.255927 5.526946 5.984475 5.568925 2.764327 18 H 5.756624 6.994322 6.763217 5.606261 3.729103 19 H 3.314437 5.015720 4.555959 3.122504 2.633747 20 H 1.108201 2.725390 2.427411 1.769800 4.447894 21 H 2.176611 3.087715 1.770421 2.414566 4.130825 22 H 3.479616 1.770064 2.477950 4.325450 4.732219 23 H 3.704001 3.070721 3.905282 4.403096 2.874857 24 H 4.453019 6.485419 6.034473 4.020188 3.365642 25 H 6.088635 7.370548 7.534573 6.003893 3.338718 26 H 6.573679 6.951397 7.606571 6.833693 3.346912 27 H 5.867563 6.148703 7.341334 6.309437 2.167944 28 H 3.880471 2.401714 4.331110 4.850405 2.957218 29 H 4.768939 6.156134 6.688684 4.833738 2.175698 30 H 2.182119 3.961216 4.327241 2.464289 2.551599 11 12 13 14 15 11 C 0.000000 12 C 1.575583 0.000000 13 C 2.658715 1.552752 0.000000 14 C 3.098327 2.636454 1.573894 0.000000 15 C 2.365211 2.725845 2.315805 1.492537 0.000000 16 H 1.100492 2.215103 3.576187 4.049344 3.348293 17 H 2.182257 1.105771 2.172068 3.019355 3.335714 18 H 3.572012 2.179039 1.102832 2.192238 3.301607 19 H 3.491717 2.985916 2.218079 1.103775 2.193528 20 H 5.861417 6.424057 6.296113 4.966106 4.657188 21 H 5.128890 5.005679 4.947924 4.052674 4.500263 22 H 5.413936 5.718151 6.305794 5.750431 5.701956 23 H 3.188913 3.345556 4.152148 3.997854 3.953843 24 H 4.093987 3.575212 2.222894 1.098882 2.194270 25 H 3.053631 2.179748 1.106063 2.188227 2.620548 26 H 2.188622 1.103352 2.175987 3.554784 3.630416 27 H 1.105059 2.213713 3.061599 3.592938 2.654043 28 H 3.337008 4.206431 5.164104 4.879714 4.277032 29 H 2.769465 3.225908 2.734708 2.204400 1.081714 30 H 4.026752 4.705940 4.430689 3.109494 2.343549 16 17 18 19 20 16 H 0.000000 17 H 2.418378 0.000000 18 H 4.348221 2.394713 0.000000 19 H 4.246010 2.960548 2.491599 0.000000 20 H 6.134978 6.246873 6.819918 4.375638 0.000000 21 H 5.319959 4.394747 5.044800 3.013636 3.078619 22 H 5.086927 4.975288 6.563641 4.910219 3.876208 23 H 2.925122 2.615157 4.489668 3.397127 4.513585 24 H 5.095462 4.009331 2.590170 1.774279 5.362601 25 H 4.051027 3.061379 1.770753 3.101866 7.027642 26 H 2.613589 1.774395 2.579202 4.000548 7.514372 27 H 1.774940 3.082470 4.056855 4.231459 6.560274 28 H 2.808034 3.815263 5.774713 4.500108 4.330612 29 H 3.805167 4.059616 3.772078 3.127196 5.430633 30 H 4.632408 4.942919 5.216240 3.077740 2.570680 21 22 23 24 25 21 H 0.000000 22 H 2.551270 0.000000 23 H 2.778591 2.410379 0.000000 24 H 4.652701 6.613972 5.027938 0.000000 25 H 5.970265 7.321262 5.140761 2.470815 0.000000 26 H 6.039726 6.615704 4.208098 4.361691 2.400698 27 H 6.133081 6.441671 4.276586 4.426784 3.056792 28 H 3.819289 2.631037 1.770668 5.908316 5.969753 29 H 5.562496 6.721080 4.941451 2.544147 2.581664 30 H 3.842346 4.957512 4.218156 3.511154 4.902835 26 27 28 29 30 26 H 0.000000 27 H 2.439678 0.000000 28 H 4.998563 4.211278 0.000000 29 H 3.900427 2.606067 5.097711 0.000000 30 H 5.730290 4.461212 4.080504 2.921202 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266467 0.6533806 0.5806300 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3378492530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000044 0.000324 0.000146 Rot= 1.000000 -0.000039 -0.000043 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805324461881E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.86D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.83D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.88D-06 Max=4.99D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.77D-07 Max=8.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.12D-07 Max=1.23D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.61D-08 Max=1.82D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.63D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960103 -0.001660583 0.001703211 2 6 0.000029452 -0.002970959 0.000407018 3 6 -0.001582157 -0.001774679 0.000523782 4 6 -0.000835648 0.001227478 0.000803432 5 6 0.002230690 0.001326802 0.000344902 6 6 0.004732649 0.001561413 -0.000794301 7 1 -0.000076920 0.000237227 0.000082457 8 1 0.000206416 0.000280605 0.000060943 9 1 0.000764127 0.000025155 -0.000195231 10 6 -0.000622335 -0.001836877 -0.001158769 11 6 0.001522992 0.000759325 -0.000283616 12 6 0.000959127 0.000823172 -0.000205760 13 6 0.000390412 0.001009618 0.001679008 14 6 -0.002706587 -0.001208489 -0.002134096 15 6 -0.006346772 0.001396982 -0.001470656 16 1 0.000325066 -0.000012465 0.000053384 17 1 0.000069917 0.000103420 -0.000028359 18 1 0.000375687 0.000184051 0.000185757 19 1 -0.000058721 -0.000310157 -0.000389700 20 1 0.000352188 0.000503373 -0.000166214 21 1 0.000173831 -0.000057549 -0.000011690 22 1 -0.000213938 0.000160632 0.000084662 23 1 -0.000180805 -0.000232835 0.000040009 24 1 -0.000378869 -0.000057053 -0.000217777 25 1 -0.000149943 0.000150363 0.000478998 26 1 0.000083378 0.000084162 -0.000067831 27 1 0.000101795 0.000286520 -0.000007313 28 1 -0.000256861 -0.000155744 0.000044427 29 1 -0.000885519 0.000540575 0.000122060 30 1 0.000017246 -0.000383482 0.000517263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346772 RMS 0.001225779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 33 Maximum DWI gradient std dev = 0.003463154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 2.14014 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180817 -0.842042 -0.864400 2 6 0 0.552103 0.335480 -0.579167 3 6 0 1.252782 1.481284 0.090103 4 6 0 2.714676 1.126798 0.427471 5 6 0 2.826350 -0.317191 0.939498 6 6 0 2.416166 -1.299391 -0.167495 7 1 0 3.343481 1.245981 -0.476146 8 1 0 3.854981 -0.529816 1.278922 9 1 0 2.223134 -2.302374 0.270077 10 6 0 -0.854083 0.293592 -0.897176 11 6 0 -1.927479 1.310829 -0.711335 12 6 0 -2.509126 0.937687 0.705170 13 6 0 -2.708019 -0.574826 0.997030 14 6 0 -1.530619 -1.505005 0.521278 15 6 0 -1.410220 -0.986920 -0.873171 16 1 0 -1.566668 2.350419 -0.717371 17 1 0 -1.824483 1.352584 1.467932 18 1 0 -2.854383 -0.716621 2.080867 19 1 0 -0.634287 -1.349076 1.146286 20 1 0 3.245006 -1.440170 -0.889492 21 1 0 2.171811 -0.450957 1.822077 22 1 0 3.111999 1.832314 1.177830 23 1 0 0.708739 1.768795 1.011341 24 1 0 -1.803279 -2.566544 0.599435 25 1 0 -3.638115 -0.916591 0.505664 26 1 0 -3.476491 1.453851 0.828242 27 1 0 -2.718919 1.235852 -1.478814 28 1 0 1.223155 2.368618 -0.573295 29 1 0 -2.169027 -1.298904 -1.578393 30 1 0 0.763466 -1.564599 -1.567246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364990 0.000000 3 C 2.512787 1.500579 0.000000 4 C 2.810336 2.513210 1.541626 0.000000 5 C 2.497458 2.811498 2.536158 1.536147 0.000000 6 C 1.490279 2.513366 3.025223 2.515848 1.535710 7 H 3.031122 2.937927 2.178767 1.107305 2.171401 8 H 3.441288 3.887188 3.497035 2.183949 1.103857 9 H 2.122741 3.236021 3.910248 3.467796 2.180125 10 C 2.330570 1.442305 2.612319 3.896789 4.158366 11 C 3.784149 2.667789 3.284116 4.783341 5.289101 12 C 4.387101 3.373914 3.850423 5.234595 5.486066 13 C 4.319649 3.733825 4.553905 5.711878 5.540661 14 C 3.116329 2.989330 4.105016 4.995770 4.535304 15 C 2.595098 2.384511 3.756528 4.813963 4.656482 16 H 4.214510 2.927161 3.058874 4.597588 5.399996 17 H 4.391808 3.297464 3.374098 4.662349 4.969671 18 H 4.997315 4.448240 5.065840 6.094779 5.808011 19 H 2.755819 2.687459 3.561950 4.226369 3.617119 20 H 2.149248 3.240519 3.669258 2.933422 2.186678 21 H 2.890013 3.001318 2.752799 2.174613 1.106915 22 H 3.879735 3.446827 2.182444 1.103928 2.181460 23 H 3.249266 2.146774 1.107847 2.185600 2.973344 24 H 3.744535 3.919014 5.097434 5.838002 5.158361 25 H 5.010463 4.505826 5.462909 6.673793 6.506673 26 H 5.461380 4.411476 4.786609 6.212739 6.547882 27 H 4.461288 3.509932 4.277400 5.759321 6.245814 28 H 3.224109 2.141027 1.108304 2.183640 3.474529 29 H 3.455425 3.327794 4.714032 5.810170 5.679553 30 H 1.090992 2.152040 3.501948 3.876820 3.477827 6 7 8 9 10 6 C 0.000000 7 H 2.726554 0.000000 8 H 2.180495 2.548598 0.000000 9 H 1.111173 3.795108 2.612021 0.000000 10 C 3.710062 4.324795 5.252493 4.191752 0.000000 11 C 5.096691 5.276603 6.386387 5.589812 1.490465 12 C 5.479467 5.978592 6.556264 5.751659 2.391974 13 C 5.304563 6.488932 6.569205 5.275335 2.789130 14 C 4.011708 5.685036 5.525369 3.845720 2.388444 15 C 3.903440 5.266987 5.706381 4.029727 1.396272 16 H 5.430142 5.038605 6.455634 6.081623 2.184181 17 H 5.262195 5.522559 5.986272 5.583617 2.767106 18 H 5.759639 6.985960 6.759702 5.619142 3.726992 19 H 3.321709 5.018888 4.565337 3.137096 2.631046 20 H 1.108185 2.719551 2.429575 1.769808 4.450676 21 H 2.176683 3.087757 1.770395 2.416420 4.135786 22 H 3.478744 1.770030 2.478285 4.325475 4.733194 23 H 3.703881 3.070475 3.905643 4.406504 2.874208 24 H 4.471864 6.494718 6.051930 4.048489 3.364698 25 H 6.103606 7.374507 7.542812 6.027449 3.344150 26 H 6.579912 6.946701 7.608451 6.848832 3.346684 27 H 5.875042 6.144766 7.344308 6.324678 2.168818 28 H 3.878433 2.401153 4.331066 4.850712 2.953904 29 H 4.797356 6.170829 6.711514 4.869792 2.174667 30 H 2.181984 3.968165 4.327691 2.459816 2.553103 11 12 13 14 15 11 C 0.000000 12 C 1.576082 0.000000 13 C 2.661475 1.553202 0.000000 14 C 3.099315 2.637809 1.574117 0.000000 15 C 2.360804 2.720821 2.313387 1.492447 0.000000 16 H 1.100440 2.215324 3.577556 4.049672 3.344635 17 H 2.182099 1.105749 2.171932 3.024619 3.335514 18 H 3.572967 2.179100 1.102828 2.192308 3.299244 19 H 3.492591 2.989797 2.218582 1.103793 2.193498 20 H 5.861257 6.427067 6.304467 4.980068 4.677268 21 H 5.130911 5.008690 4.950635 4.063383 4.514705 22 H 5.407146 5.711463 6.300763 5.755229 5.710092 23 H 3.182293 3.337534 4.143307 3.996580 3.954154 24 H 4.094821 3.576176 2.223416 1.098780 2.195057 25 H 3.060843 2.180084 1.106040 2.188153 2.621002 26 H 2.188650 1.103344 2.175906 3.554641 3.622381 27 H 1.104999 2.214205 3.067324 3.595097 2.649569 28 H 3.326330 4.196661 5.155959 4.877122 4.276006 29 H 2.760587 3.214447 2.729031 2.204238 1.081878 30 H 4.030119 4.704803 4.427909 3.102952 2.353798 16 17 18 19 20 16 H 0.000000 17 H 2.416132 0.000000 18 H 4.346847 2.391232 0.000000 19 H 4.246035 2.969678 2.490435 0.000000 20 H 6.127838 6.249531 6.822691 4.381964 0.000000 21 H 5.317211 4.398697 5.039858 3.022829 3.079432 22 H 5.074460 4.968214 6.550592 4.914966 3.873069 23 H 2.916197 2.607474 4.474038 3.397506 4.510352 24 H 5.095732 4.014262 2.592620 1.774209 5.382453 25 H 4.057100 3.060127 1.770731 3.101681 7.042582 26 H 2.615373 1.774426 2.582060 4.004457 7.516947 27 H 1.774750 3.081713 4.062244 4.233048 6.563292 28 H 2.793600 3.806183 5.761041 4.497588 4.323740 29 H 3.797598 4.053294 3.768150 3.127590 5.459514 30 H 4.634564 4.941633 5.207363 3.059970 2.575437 21 22 23 24 25 21 H 0.000000 22 H 2.551927 0.000000 23 H 2.779419 2.409857 0.000000 24 H 4.666037 6.621514 5.027431 0.000000 25 H 5.975366 7.319312 5.134408 2.469365 0.000000 26 H 6.043121 6.608604 4.201055 4.360684 2.397743 27 H 6.136811 6.435304 4.270099 4.428965 3.068564 28 H 3.819393 2.630930 1.770730 5.906812 5.965627 29 H 5.578986 6.729824 4.939538 2.546295 2.578309 30 H 3.835511 4.958837 4.214691 3.505222 4.908237 26 27 28 29 30 26 H 0.000000 27 H 2.438021 0.000000 28 H 4.988765 4.200366 0.000000 29 H 3.883171 2.595628 5.095865 0.000000 30 H 5.729454 4.469604 4.082824 2.944526 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7269741 0.6522708 0.5798609 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2479175828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000058 0.000334 0.000131 Rot= 1.000000 -0.000045 -0.000042 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.798492500781E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.85D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.40D-03 Max=2.80D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.84D-06 Max=4.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.58D-07 Max=7.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.06D-07 Max=1.12D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 9 RMS=1.55D-08 Max=1.70D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.39D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746196 -0.001792770 0.001751236 2 6 -0.000030719 -0.002939571 0.000421232 3 6 -0.001627150 -0.001765114 0.000499354 4 6 -0.000910842 0.001264497 0.000787982 5 6 0.002190585 0.001356833 0.000259453 6 6 0.004574097 0.001570362 -0.000816571 7 1 -0.000081804 0.000247382 0.000084283 8 1 0.000206038 0.000283004 0.000042824 9 1 0.000771400 0.000029758 -0.000198827 10 6 -0.000565199 -0.001770829 -0.001061814 11 6 0.001587575 0.000761514 -0.000202113 12 6 0.001011276 0.000884021 -0.000154954 13 6 0.000395911 0.001084683 0.001639060 14 6 -0.002840167 -0.001222706 -0.002160491 15 6 -0.005831237 0.001223821 -0.001468553 16 1 0.000328646 -0.000012567 0.000056998 17 1 0.000073494 0.000106403 -0.000022023 18 1 0.000379080 0.000186109 0.000178456 19 1 -0.000082201 -0.000334684 -0.000374323 20 1 0.000326312 0.000516244 -0.000176599 21 1 0.000180878 -0.000056263 -0.000012437 22 1 -0.000224732 0.000160019 0.000088301 23 1 -0.000184817 -0.000233728 0.000038680 24 1 -0.000412530 -0.000052486 -0.000231660 25 1 -0.000147684 0.000165785 0.000477721 26 1 0.000088724 0.000091688 -0.000064085 27 1 0.000110357 0.000282969 -0.000001678 28 1 -0.000262601 -0.000154512 0.000043762 29 1 -0.000795820 0.000496303 0.000087906 30 1 0.000026933 -0.000376164 0.000488883 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831237 RMS 0.001190050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 33 Maximum DWI gradient std dev = 0.003340289 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 2.31849 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184284 -0.845856 -0.860652 2 6 0 0.552024 0.329292 -0.578253 3 6 0 1.249305 1.477580 0.091135 4 6 0 2.712685 1.129498 0.429111 5 6 0 2.830919 -0.314303 0.939956 6 6 0 2.425636 -1.296047 -0.169221 7 1 0 3.341432 1.252311 -0.474076 8 1 0 3.860240 -0.522723 1.279796 9 1 0 2.242424 -2.302105 0.265299 10 6 0 -0.855207 0.289940 -0.899312 11 6 0 -1.924073 1.312428 -0.711683 12 6 0 -2.506933 0.939609 0.704897 13 6 0 -2.707167 -0.572446 1.000420 14 6 0 -1.536713 -1.507607 0.516709 15 6 0 -1.421991 -0.984514 -0.876239 16 1 0 -1.558329 2.350257 -0.715902 17 1 0 -1.822578 1.355283 1.467462 18 1 0 -2.844940 -0.711964 2.085684 19 1 0 -0.636294 -1.357716 1.137340 20 1 0 3.253318 -1.427169 -0.894364 21 1 0 2.176357 -0.452366 1.821839 22 1 0 3.106282 1.836386 1.180142 23 1 0 0.704036 1.762964 1.012329 24 1 0 -1.814037 -2.567960 0.593456 25 1 0 -3.642234 -0.912392 0.517361 26 1 0 -3.474204 1.456251 0.826682 27 1 0 -2.716193 1.242883 -1.478891 28 1 0 1.216498 2.364807 -0.572246 29 1 0 -2.188653 -1.287259 -1.577206 30 1 0 0.763905 -1.574325 -1.555615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363992 0.000000 3 C 2.511669 1.500949 0.000000 4 C 2.810965 2.514671 1.541710 0.000000 5 C 2.497228 2.812923 2.536305 1.536067 0.000000 6 C 1.490538 2.513853 3.023995 2.514690 1.535692 7 H 3.033980 2.940002 2.178808 1.107318 2.171264 8 H 3.441900 3.888775 3.497300 2.184120 1.103826 9 H 2.123225 3.239334 3.911858 3.467546 2.180102 10 C 2.334748 1.443927 2.611599 3.898644 4.163597 11 C 3.787118 2.667474 3.277518 4.778536 5.290002 12 C 4.389067 3.372859 3.843884 5.230347 5.488189 13 C 4.322237 3.731979 4.547866 5.709449 5.544430 14 C 3.120715 2.989308 4.105406 5.001938 4.547453 15 C 2.610007 2.389899 3.759460 4.823747 4.672793 16 H 4.214026 2.925207 3.048883 4.587251 5.395113 17 H 4.393899 3.297930 3.368337 4.658086 4.972003 18 H 4.993342 4.440736 5.053234 6.084604 5.803982 19 H 2.751086 2.683534 3.562153 4.231251 3.626188 20 H 2.149410 3.237603 3.663993 2.929235 2.186692 21 H 2.887006 3.001648 2.753081 2.174772 1.106902 22 H 3.879863 3.447828 2.182439 1.103928 2.181508 23 H 3.247250 2.146735 1.107862 2.185427 2.973871 24 H 3.750999 3.919849 5.099292 5.847171 5.174423 25 H 5.019823 4.509318 5.460842 6.675485 6.514447 26 H 5.463360 4.410713 4.780484 6.208255 6.549983 27 H 4.467524 3.510988 4.271445 5.755523 6.248688 28 H 3.223751 2.141234 1.108297 2.183411 3.474297 29 H 3.476347 3.335034 4.716700 5.821438 5.699022 30 H 1.091036 2.150323 3.501646 3.879116 3.476791 6 7 8 9 10 6 C 0.000000 7 H 2.725022 0.000000 8 H 2.180773 2.548720 0.000000 9 H 1.111093 3.793199 2.610121 0.000000 10 C 3.716493 4.326518 5.257792 4.203609 0.000000 11 C 5.100821 5.271206 6.386866 5.601699 1.491027 12 C 5.485662 5.974206 6.558187 5.767005 2.392438 13 C 5.313881 6.487637 6.573535 5.294391 2.789704 14 C 4.026844 5.691670 5.538899 3.869924 2.387623 15 C 3.924431 5.277814 5.723959 4.057966 1.394994 16 H 5.428294 5.027089 6.449630 6.087113 2.184703 17 H 5.268359 5.517895 5.988034 5.598743 2.769907 18 H 5.762354 6.977245 6.756086 5.632372 3.724655 19 H 3.329613 5.023067 4.575623 3.152672 2.628811 20 H 1.108189 2.713673 2.431738 1.769812 4.452916 21 H 2.176754 3.087806 1.770374 2.418412 4.140781 22 H 3.477958 1.769993 2.478665 4.325539 4.733817 23 H 3.703716 3.070183 3.906088 4.410156 2.873223 24 H 4.491577 6.504840 6.070542 4.078387 3.363822 25 H 6.118631 7.378379 7.551177 6.051780 3.349640 26 H 6.585976 6.941647 7.610238 6.864417 3.346414 27 H 5.882160 6.140404 7.346917 6.340112 2.169627 28 H 3.876377 2.400548 4.330965 4.851192 2.950255 29 H 4.824331 6.184509 6.733208 4.905016 2.173747 30 H 2.181943 3.975329 4.328131 2.455892 2.554945 11 12 13 14 15 11 C 0.000000 12 C 1.576521 0.000000 13 C 2.664072 1.553621 0.000000 14 C 3.100257 2.639244 1.574315 0.000000 15 C 2.356927 2.716494 2.311564 1.492345 0.000000 16 H 1.100398 2.215501 3.578796 4.050051 3.341406 17 H 2.181929 1.105727 2.171812 3.030147 3.335874 18 H 3.573713 2.179109 1.102835 2.192302 3.297280 19 H 3.493842 2.993995 2.218989 1.103814 2.193422 20 H 5.860388 6.429601 6.312539 4.994196 4.696252 21 H 5.132910 5.011822 4.953581 4.074775 4.528898 22 H 5.399816 5.704231 6.295313 5.760194 5.717642 23 H 3.175242 3.329077 4.134077 3.995401 3.954151 24 H 4.095473 3.577089 2.223821 1.098702 2.195679 25 H 3.067972 2.180364 1.106011 2.188036 2.622366 26 H 2.188643 1.103342 2.175808 3.554492 3.615087 27 H 1.104943 2.214655 3.072863 3.597053 2.645647 28 H 3.315137 4.186433 5.147415 4.874585 4.274574 29 H 2.752726 3.204409 2.724696 2.204101 1.082026 30 H 4.033707 4.704058 4.425542 3.097067 2.363804 16 17 18 19 20 16 H 0.000000 17 H 2.413893 0.000000 18 H 4.345279 2.387663 0.000000 19 H 4.246613 2.979365 2.488869 0.000000 20 H 6.119865 6.251798 6.825024 4.388818 0.000000 21 H 5.314387 4.402801 5.034921 3.033019 3.080235 22 H 5.061388 4.960612 6.536906 4.920467 3.869882 23 H 2.906887 2.599448 4.457869 3.398641 4.506802 24 H 5.095945 4.019427 2.595038 1.774141 5.403063 25 H 4.063063 3.058790 1.770731 3.101349 7.057379 26 H 2.617134 1.774448 2.584999 4.008573 7.519020 27 H 1.774564 3.080938 4.067457 4.234828 6.565509 28 H 2.778581 3.796778 5.746859 4.495854 4.316420 29 H 3.790867 4.048091 3.765427 3.127866 5.486429 30 H 4.636835 4.940799 5.198701 3.042940 2.579938 21 22 23 24 25 21 H 0.000000 22 H 2.552434 0.000000 23 H 2.780418 2.409219 0.000000 24 H 4.680588 6.629630 5.027230 0.000000 25 H 5.980743 7.316935 5.127630 2.467590 0.000000 26 H 6.046652 6.600927 4.193594 4.359452 2.394657 27 H 6.140500 6.428368 4.263171 4.430692 3.080225 28 H 3.819612 2.630851 1.770793 5.905522 5.961087 29 H 5.594986 6.737690 4.937327 2.548000 2.576943 30 H 3.828969 4.960246 4.211344 3.500229 4.914209 26 27 28 29 30 26 H 0.000000 27 H 2.436345 0.000000 28 H 4.978469 4.188887 0.000000 29 H 3.867578 2.586423 5.093386 0.000000 30 H 5.728988 4.478128 4.085170 2.966560 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7272129 0.6512253 0.5791196 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1606049543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000068 0.000343 0.000116 Rot= 1.000000 -0.000050 -0.000042 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.791842375138E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.84D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.79D-06 Max=4.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.40D-07 Max=7.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=1.02D-07 Max=1.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.51D-08 Max=1.58D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.38D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560874 -0.001885997 0.001783080 2 6 -0.000078469 -0.002897638 0.000444032 3 6 -0.001658934 -0.001741512 0.000479478 4 6 -0.000974796 0.001292194 0.000768866 5 6 0.002142519 0.001377293 0.000174859 6 6 0.004404388 0.001570084 -0.000835877 7 1 -0.000086371 0.000255425 0.000085263 8 1 0.000204535 0.000283799 0.000025564 9 1 0.000770602 0.000035357 -0.000200949 10 6 -0.000512892 -0.001714907 -0.000962960 11 6 0.001641703 0.000754182 -0.000132070 12 6 0.001064160 0.000933715 -0.000107275 13 6 0.000398317 0.001144827 0.001580339 14 6 -0.002941842 -0.001231954 -0.002166017 15 6 -0.005362619 0.001063575 -0.001459276 16 1 0.000330460 -0.000013180 0.000058756 17 1 0.000077946 0.000107618 -0.000016265 18 1 0.000377667 0.000185611 0.000169041 19 1 -0.000103097 -0.000354388 -0.000358550 20 1 0.000300480 0.000522227 -0.000184061 21 1 0.000186500 -0.000054686 -0.000013496 22 1 -0.000232919 0.000158143 0.000091127 23 1 -0.000187147 -0.000232112 0.000037527 24 1 -0.000440052 -0.000047547 -0.000241390 25 1 -0.000143744 0.000179512 0.000470575 26 1 0.000094508 0.000098670 -0.000059661 27 1 0.000117500 0.000277287 0.000003504 28 1 -0.000266355 -0.000152728 0.000042614 29 1 -0.000715881 0.000455494 0.000057964 30 1 0.000032959 -0.000368363 0.000465259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362619 RMS 0.001155770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 28 Maximum DWI gradient std dev = 0.003303169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 2.49685 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187468 -0.849946 -0.856753 2 6 0 0.551844 0.323040 -0.577259 3 6 0 1.245678 1.473839 0.092158 4 6 0 2.710514 1.132321 0.430752 5 6 0 2.835505 -0.311301 0.940246 6 6 0 2.434991 -1.292617 -0.171030 7 1 0 3.339221 1.258996 -0.471943 8 1 0 3.865598 -0.515435 1.280264 9 1 0 2.262131 -2.301736 0.260381 10 6 0 -0.856251 0.286298 -0.901295 11 6 0 -1.920469 1.314046 -0.711901 12 6 0 -2.504566 0.941680 0.704715 13 6 0 -2.706290 -0.569886 1.003760 14 6 0 -1.543164 -1.510293 0.512019 15 6 0 -1.433127 -0.982377 -0.879367 16 1 0 -1.549734 2.350072 -0.714370 17 1 0 -1.820495 1.358065 1.467118 18 1 0 -2.835329 -0.707219 2.090390 19 1 0 -0.638839 -1.367038 1.128559 20 1 0 3.261245 -1.413735 -0.899564 21 1 0 2.181153 -0.453773 1.821568 22 1 0 3.100232 1.840514 1.182584 23 1 0 0.699162 1.757041 1.013318 24 1 0 -1.825728 -2.569321 0.587112 25 1 0 -3.646372 -0.907754 0.529125 26 1 0 -3.471702 1.458888 0.825202 27 1 0 -2.713226 1.249940 -1.478846 28 1 0 1.209584 2.360947 -0.571203 29 1 0 -2.206795 -1.276249 -1.576608 30 1 0 0.764506 -1.584072 -1.544195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363097 0.000000 3 C 2.510736 1.501286 0.000000 4 C 2.811890 2.516123 1.541760 0.000000 5 C 2.497072 2.814306 2.536439 1.535985 0.000000 6 C 1.490801 2.514282 3.022749 2.513639 1.535685 7 H 3.037393 2.942206 2.178828 1.107329 2.171138 8 H 3.442546 3.890295 3.497540 2.184260 1.103800 9 H 2.123814 3.242865 3.913623 3.467395 2.180094 10 C 2.338765 1.445365 2.610614 3.900246 4.168628 11 C 3.789870 2.666937 3.270555 4.773330 5.290617 12 C 4.390811 3.371619 3.837023 5.225750 5.490154 13 C 4.324499 3.729930 4.541572 5.706804 5.548188 14 C 3.125052 2.989431 4.105967 5.008372 4.560011 15 C 2.624037 2.394890 3.762028 4.833024 4.688556 16 H 4.213391 2.923061 3.038519 4.576455 5.389896 17 H 4.395854 3.298294 3.362340 4.653499 4.974204 18 H 4.988880 4.432914 5.040293 6.074099 5.799823 19 H 2.746679 2.680281 3.563160 4.236968 3.636084 20 H 2.149475 3.234366 3.658429 2.924970 2.186668 21 H 2.884055 3.002076 2.753482 2.174922 1.106889 22 H 3.880224 3.448776 2.182396 1.103933 2.181540 23 H 3.245303 2.146624 1.107889 2.185222 2.974447 24 H 3.757705 3.921015 5.101534 5.856969 5.191382 25 H 5.028917 4.512644 5.458486 6.676944 6.522232 26 H 5.465121 4.409758 4.774018 6.203388 6.551920 27 H 4.473470 3.511793 4.265104 5.751292 6.251232 28 H 3.223641 2.141430 1.108292 2.183168 3.474047 29 H 3.495847 3.341634 4.718827 5.831864 5.717558 30 H 1.091061 2.148783 3.501428 3.881515 3.475835 6 7 8 9 10 6 C 0.000000 7 H 2.723768 0.000000 8 H 2.181033 2.548707 0.000000 9 H 1.110999 3.791469 2.608091 0.000000 10 C 3.722705 4.328102 5.262873 4.215651 0.000000 11 C 5.104632 5.265449 6.387041 5.613675 1.491541 12 C 5.491652 5.969511 6.559987 5.782610 2.392851 13 C 5.323086 6.486194 6.577928 5.313862 2.790148 14 C 4.042234 5.698669 5.552896 3.894865 2.386848 15 C 3.944658 5.288200 5.740952 4.085911 1.393845 16 H 5.426088 5.015087 6.443254 6.092600 2.185182 17 H 5.274354 5.512934 5.989705 5.614107 2.772693 18 H 5.764806 6.968258 6.752445 5.645841 3.722097 19 H 3.338098 5.028183 4.586741 3.169072 2.626994 20 H 1.108208 2.707847 2.433893 1.769815 4.454648 21 H 2.176819 3.087862 1.770358 2.420502 4.145783 22 H 3.477259 1.769954 2.479077 4.325634 4.734121 23 H 3.703539 3.069847 3.906626 4.414007 2.871957 24 H 4.512037 6.515697 6.090164 4.109616 3.363004 25 H 6.133622 7.382104 7.559618 6.076661 3.355091 26 H 6.591835 6.936225 7.611899 6.880273 3.346094 27 H 5.888898 6.135638 7.349161 6.355588 2.170375 28 H 3.874311 2.399896 4.330809 4.851804 2.946320 29 H 4.849958 6.197262 6.753852 4.939378 2.172918 30 H 2.181983 3.982703 4.328548 2.452431 2.557041 11 12 13 14 15 11 C 0.000000 12 C 1.576904 0.000000 13 C 2.666497 1.554012 0.000000 14 C 3.101165 2.640757 1.574496 0.000000 15 C 2.353530 2.712802 2.310251 1.492233 0.000000 16 H 1.100364 2.215643 3.579908 4.050492 3.338568 17 H 2.181755 1.105707 2.171711 3.035886 3.336722 18 H 3.574257 2.179075 1.102849 2.192230 3.295655 19 H 3.495437 2.998460 2.219320 1.103833 2.193314 20 H 5.858853 6.431661 6.320300 5.008416 4.714192 21 H 5.134876 5.015039 4.956753 4.086771 4.542852 22 H 5.392002 5.696493 6.289492 5.765301 5.724658 23 H 3.167821 3.320230 4.124535 3.994346 3.953900 24 H 4.095967 3.577957 2.224123 1.098645 2.196153 25 H 3.074944 2.180587 1.105978 2.187882 2.624475 26 H 2.188604 1.103346 2.175698 3.554346 3.608479 27 H 1.104889 2.215063 3.078173 3.598816 2.642209 28 H 3.303488 4.175787 5.138517 4.872113 4.272786 29 H 2.745784 3.195670 2.721533 2.203983 1.082158 30 H 4.037436 4.703600 4.423469 3.091731 2.373526 16 17 18 19 20 16 H 0.000000 17 H 2.411696 0.000000 18 H 4.343553 2.384062 0.000000 19 H 4.247708 2.989502 2.486976 0.000000 20 H 6.111142 6.253650 6.826947 4.396147 0.000000 21 H 5.311502 4.406992 5.030069 3.044121 3.081020 22 H 5.047799 4.952502 6.522725 4.926659 3.866705 23 H 2.897261 2.591098 4.441316 3.400500 4.503022 24 H 5.096121 4.024772 2.597415 1.774078 5.424285 25 H 4.068857 3.057384 1.770750 3.100890 7.071940 26 H 2.618864 1.774459 2.587990 4.012854 7.520595 27 H 1.774381 3.080157 4.072447 4.236770 6.566966 28 H 2.763052 3.787070 5.732281 4.494856 4.308753 29 H 3.784889 4.043897 3.763738 3.128044 5.511511 30 H 4.639160 4.940284 5.190173 3.026565 2.584234 21 22 23 24 25 21 H 0.000000 22 H 2.552795 0.000000 23 H 2.781594 2.408476 0.000000 24 H 4.696224 6.638246 5.027338 0.000000 25 H 5.986365 7.314141 5.120473 2.465544 0.000000 26 H 6.050272 6.592699 4.185736 4.358025 2.391479 27 H 6.144130 6.420926 4.255870 4.431996 3.091659 28 H 3.819941 2.630811 1.770858 5.904435 5.956126 29 H 5.610540 6.744768 4.934891 2.549300 2.577262 30 H 3.822673 4.961727 4.208109 3.496069 4.920560 26 27 28 29 30 26 H 0.000000 27 H 2.434663 0.000000 28 H 4.967705 4.176913 0.000000 29 H 3.853525 2.578306 5.090352 0.000000 30 H 5.728797 4.486704 4.087540 2.987380 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7273787 0.6502443 0.5784062 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0764134220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000075 0.000349 0.000102 Rot= 1.000000 -0.000055 -0.000041 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.785368698496E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.74D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.75D-06 Max=4.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.23D-07 Max=6.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=9.79D-08 Max=9.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=1.45D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.40D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402072 -0.001946055 0.001801155 2 6 -0.000116118 -0.002847031 0.000472532 3 6 -0.001678471 -0.001707280 0.000464016 4 6 -0.001027154 0.001311151 0.000747089 5 6 0.002090122 0.001389621 0.000093539 6 6 0.004229429 0.001562337 -0.000851406 7 1 -0.000090545 0.000261458 0.000085491 8 1 0.000202218 0.000283273 0.000009447 9 1 0.000763336 0.000041531 -0.000201710 10 6 -0.000465531 -0.001667747 -0.000865990 11 6 0.001685413 0.000738972 -0.000073598 12 6 0.001116876 0.000971866 -0.000063819 13 6 0.000396994 0.001190093 0.001508009 14 6 -0.003015642 -0.001235983 -0.002154376 15 6 -0.004943610 0.000918582 -0.001443226 16 1 0.000330696 -0.000014212 0.000058942 17 1 0.000083242 0.000107074 -0.000011226 18 1 0.000372211 0.000182985 0.000158262 19 1 -0.000121433 -0.000369396 -0.000342918 20 1 0.000275337 0.000522501 -0.000189000 21 1 0.000190939 -0.000052849 -0.000014727 22 1 -0.000238659 0.000155285 0.000093155 23 1 -0.000187943 -0.000228540 0.000036615 24 1 -0.000461650 -0.000042381 -0.000247426 25 1 -0.000138675 0.000191389 0.000458856 26 1 0.000100648 0.000105054 -0.000054619 27 1 0.000123297 0.000270009 0.000008114 28 1 -0.000268288 -0.000150508 0.000041197 29 1 -0.000645677 0.000418719 0.000032470 30 1 0.000036564 -0.000359916 0.000445153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943610 RMS 0.001122984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 28 Maximum DWI gradient std dev = 0.003326171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 2.67521 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190409 -0.854255 -0.852725 2 6 0 0.551580 0.316743 -0.576170 3 6 0 1.241920 1.470080 0.093179 4 6 0 2.708180 1.135255 0.432388 5 6 0 2.840097 -0.308197 0.940368 6 6 0 2.444210 -1.289115 -0.172917 7 1 0 3.336852 1.266001 -0.469762 8 1 0 3.871037 -0.507979 1.280335 9 1 0 2.282114 -2.301242 0.255348 10 6 0 -0.857221 0.282653 -0.903120 11 6 0 -1.916680 1.315667 -0.712006 12 6 0 -2.502018 0.943880 0.704620 13 6 0 -2.705396 -0.567170 1.007019 14 6 0 -1.549930 -1.513052 0.507238 15 6 0 -1.443694 -0.980490 -0.882542 16 1 0 -1.540915 2.349852 -0.712808 17 1 0 -1.818205 1.360885 1.466886 18 1 0 -2.825644 -0.702433 2.094937 19 1 0 -0.641884 -1.376952 1.119951 20 1 0 3.268773 -1.399988 -0.905037 21 1 0 2.186182 -0.455170 1.821261 22 1 0 3.093898 1.844675 1.185141 23 1 0 0.694150 1.751071 1.014313 24 1 0 -1.838245 -2.570618 0.580479 25 1 0 -3.650495 -0.902703 0.540849 26 1 0 -3.468965 1.461758 0.823824 27 1 0 -2.710042 1.256982 -1.478687 28 1 0 1.202452 2.357048 -0.570172 29 1 0 -2.223620 -1.265819 -1.576533 30 1 0 0.765219 -1.593824 -1.532937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362285 0.000000 3 C 2.509964 1.501594 0.000000 4 C 2.813058 2.517553 1.541781 0.000000 5 C 2.496965 2.815626 2.536566 1.535904 0.000000 6 C 1.491060 2.514645 3.021501 2.512697 1.535686 7 H 3.041277 2.944513 2.178828 1.107338 2.171021 8 H 3.443199 3.891731 3.497758 2.184370 1.103779 9 H 2.124481 3.246539 3.915504 3.467332 2.180098 10 C 2.342623 1.446644 2.609404 3.901614 4.173453 11 C 3.792409 2.666198 3.263269 4.767758 5.290955 12 C 4.392337 3.370191 3.829859 5.220814 5.491946 13 C 4.326472 3.727691 4.535063 5.703968 5.551937 14 C 3.129372 2.989693 4.106696 5.015041 4.572922 15 C 2.637294 2.399540 3.764285 4.841846 4.703811 16 H 4.212601 2.920743 3.027835 4.565252 5.384374 17 H 4.397635 3.298513 3.356093 4.648576 4.976227 18 H 4.984019 4.424836 5.027119 6.063363 5.795608 19 H 2.742619 2.677645 3.564908 4.243448 3.646735 20 H 2.149456 3.230860 3.652651 2.920690 2.186617 21 H 2.881151 3.002573 2.753994 2.175064 1.106877 22 H 3.880772 3.449663 2.182321 1.103944 2.181556 23 H 3.243429 2.146453 1.107924 2.184990 2.975087 24 H 3.764667 3.922493 5.104128 5.867317 5.209122 25 H 5.037732 4.515774 5.455844 6.678157 6.529995 26 H 5.466671 4.408608 4.767216 6.198140 6.553670 27 H 4.479137 3.512373 4.258424 5.746664 6.253452 28 H 3.223732 2.141615 1.108289 2.182915 3.473779 29 H 3.514097 3.347681 4.720493 5.841539 5.735248 30 H 1.091072 2.147397 3.501287 3.884002 3.474938 6 7 8 9 10 6 C 0.000000 7 H 2.722783 0.000000 8 H 2.181273 2.548568 0.000000 9 H 1.110895 3.789918 2.605968 0.000000 10 C 3.728686 4.329552 5.267732 4.227763 0.000000 11 C 5.108118 5.259349 6.386923 5.625627 1.492011 12 C 5.497410 5.964507 6.561645 5.798326 2.393200 13 C 5.332157 6.484610 6.582377 5.333599 2.790445 14 C 4.057822 5.705989 5.567292 3.920364 2.386108 15 C 3.964166 5.298182 5.757401 4.113493 1.392804 16 H 5.423540 5.002641 6.436540 6.097996 2.185628 17 H 5.280117 5.507651 5.991238 5.629531 2.775429 18 H 5.767038 6.959079 6.748847 5.659459 3.719332 19 H 3.347118 5.034156 4.598619 3.186160 2.625543 20 H 1.108240 2.702147 2.436032 1.769816 4.455907 21 H 2.176876 3.087921 1.770347 2.422657 4.150775 22 H 3.476645 1.769913 2.479514 4.325753 4.734140 23 H 3.703371 3.069470 3.907261 4.418020 2.870462 24 H 4.533132 6.527196 6.110662 4.141937 3.362236 25 H 6.148513 7.385637 7.568097 6.101908 3.360431 26 H 6.597457 6.930428 7.613403 6.896249 3.345719 27 H 5.895249 6.130493 7.351047 6.370986 2.171069 28 H 3.872245 2.399193 4.330600 4.852506 2.942146 29 H 4.874354 6.209180 6.773542 4.972880 2.172164 30 H 2.182089 3.990268 4.328933 2.449362 2.559325 11 12 13 14 15 11 C 0.000000 12 C 1.577237 0.000000 13 C 2.668744 1.554375 0.000000 14 C 3.102050 2.642338 1.574667 0.000000 15 C 2.350561 2.709674 2.309365 1.492112 0.000000 16 H 1.100335 2.215757 3.580899 4.051003 3.336081 17 H 2.181585 1.105687 2.171632 3.041778 3.337979 18 H 3.574615 2.179005 1.102870 2.192108 3.294311 19 H 3.497338 3.003142 2.219591 1.103852 2.193185 20 H 5.856703 6.433253 6.327736 5.022669 4.731155 21 H 5.136807 5.018311 4.960148 4.099305 4.556589 22 H 5.383764 5.688287 6.283354 5.770531 5.731196 23 H 3.160094 3.311036 4.114755 3.993435 3.953462 24 H 4.096325 3.578785 2.224340 1.098606 2.196499 25 H 3.081708 2.180754 1.105943 2.187700 2.627178 26 H 2.188539 1.103355 2.175580 3.554212 3.602497 27 H 1.104838 2.215431 3.083227 3.600396 2.639187 28 H 3.291440 4.164762 5.129314 4.869712 4.270693 29 H 2.739651 3.188093 2.719368 2.203880 1.082277 30 H 4.041244 4.703344 4.421602 3.086868 2.382958 16 17 18 19 20 16 H 0.000000 17 H 2.409566 0.000000 18 H 4.341705 2.380475 0.000000 19 H 4.249274 2.999975 2.484831 0.000000 20 H 6.101750 6.255061 6.828496 4.403901 0.000000 21 H 5.308569 4.411208 5.025379 3.056055 3.081783 22 H 5.033776 4.943904 6.508185 4.933477 3.863582 23 H 2.887387 2.582440 4.424521 3.403039 4.499085 24 H 5.096275 4.030240 2.599742 1.774021 5.445987 25 H 4.074444 3.055923 1.770785 3.100325 7.086194 26 H 2.620558 1.774461 2.591006 4.017257 7.521680 27 H 1.774202 3.079378 4.077188 4.238845 6.567708 28 H 2.747082 3.777078 5.717411 4.494535 4.300830 29 H 3.779574 4.040586 3.762916 3.128142 5.534916 30 H 4.641492 4.939972 5.181732 3.010778 2.588361 21 22 23 24 25 21 H 0.000000 22 H 2.553015 0.000000 23 H 2.782952 2.407641 0.000000 24 H 4.712820 6.647290 5.027747 0.000000 25 H 5.992206 7.310953 5.112986 2.463282 0.000000 26 H 6.053939 6.583946 4.177501 4.356435 2.388243 27 H 6.147693 6.413040 4.248258 4.432912 3.102776 28 H 3.820372 2.630820 1.770924 5.903536 5.950751 29 H 5.625701 6.751149 4.932291 2.550238 2.578979 30 H 3.816584 4.963262 4.204981 3.492661 4.927146 26 27 28 29 30 26 H 0.000000 27 H 2.432993 0.000000 28 H 4.956501 4.164512 0.000000 29 H 3.840869 2.571129 5.086836 0.000000 30 H 5.728806 4.495273 4.089925 3.007100 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7274865 0.6493262 0.5777197 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9956364555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000080 0.000354 0.000088 Rot= 1.000000 -0.000058 -0.000040 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779066875596E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.71D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.71D-06 Max=4.40D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.08D-07 Max=6.63D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.45D-08 Max=8.94D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.45D-08 Max=1.34D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.49D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001266839 -0.001978564 0.001807622 2 6 -0.000145639 -0.002789419 0.000504013 3 6 -0.001686875 -0.001665518 0.000452569 4 6 -0.001068113 0.001322036 0.000723376 5 6 0.002035963 0.001395131 0.000017205 6 6 0.004053188 0.001548685 -0.000862700 7 1 -0.000094281 0.000265612 0.000085057 8 1 0.000199338 0.000281654 -0.000005395 9 1 0.000751011 0.000047965 -0.000201251 10 6 -0.000422955 -0.001627473 -0.000773625 11 6 0.001718816 0.000717448 -0.000026042 12 6 0.001168324 0.000998664 -0.000024969 13 6 0.000391479 0.001221310 0.001426597 14 6 -0.003065706 -0.001234564 -0.002128908 15 6 -0.004572203 0.000789622 -0.001420965 16 1 0.000329504 -0.000015552 0.000057860 17 1 0.000089280 0.000104898 -0.000006960 18 1 0.000363544 0.000178632 0.000146704 19 1 -0.000137355 -0.000380045 -0.000327733 20 1 0.000251251 0.000518155 -0.000191780 21 1 0.000194433 -0.000050767 -0.000015981 22 1 -0.000242174 0.000151685 0.000094405 23 1 -0.000187382 -0.000223536 0.000035972 24 1 -0.000477787 -0.000037101 -0.000250307 25 1 -0.000132953 0.000201362 0.000443732 26 1 0.000107024 0.000110818 -0.000049048 27 1 0.000127834 0.000261570 0.000012107 28 1 -0.000268602 -0.000147942 0.000039678 29 1 -0.000584474 0.000385996 0.000011220 30 1 0.000038671 -0.000350762 0.000427550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572203 RMS 0.001091492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 28 Maximum DWI gradient std dev = 0.003386760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.85358 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193141 -0.858734 -0.848586 2 6 0 0.551245 0.310413 -0.574978 3 6 0 1.238051 1.466320 0.094206 4 6 0 2.705700 1.138287 0.434012 5 6 0 2.844691 -0.305002 0.940327 6 6 0 2.453281 -1.285551 -0.174876 7 1 0 3.334330 1.273291 -0.467549 8 1 0 3.876547 -0.500375 1.280021 9 1 0 2.302260 -2.300600 0.250222 10 6 0 -0.858123 0.278992 -0.904792 11 6 0 -1.912723 1.317278 -0.712017 12 6 0 -2.499285 0.946189 0.704606 13 6 0 -2.704495 -0.564323 1.010175 14 6 0 -1.556974 -1.515876 0.502394 15 6 0 -1.453755 -0.978830 -0.885750 16 1 0 -1.531903 2.349587 -0.711247 17 1 0 -1.815680 1.363703 1.466752 18 1 0 -2.815962 -0.697648 2.099292 19 1 0 -0.645393 -1.387373 1.111517 20 1 0 3.275900 -1.386026 -0.910736 21 1 0 2.191430 -0.456549 1.820915 22 1 0 3.087322 1.848851 1.187796 23 1 0 0.689030 1.745087 1.015322 24 1 0 -1.851488 -2.571845 0.573622 25 1 0 -3.654581 -0.897267 0.552450 26 1 0 -3.465978 1.464855 0.822566 27 1 0 -2.706662 1.263977 -1.478423 28 1 0 1.195134 2.353119 -0.569155 29 1 0 -2.239291 -1.255908 -1.576918 30 1 0 0.766013 -1.603565 -1.521804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361543 0.000000 3 C 2.509333 1.501876 0.000000 4 C 2.814424 2.518951 1.541774 0.000000 5 C 2.496887 2.816874 2.536690 1.535824 0.000000 6 C 1.491312 2.514941 3.020262 2.511862 1.535693 7 H 3.045555 2.946903 2.178810 1.107345 2.170914 8 H 3.443843 3.893075 3.497959 2.184452 1.103762 9 H 2.125206 3.250292 3.917470 3.467346 2.180112 10 C 2.346330 1.447785 2.608005 3.902770 4.178079 11 C 3.794743 2.665276 3.255700 4.761854 5.291033 12 C 4.393651 3.368572 3.822408 5.215553 5.493554 13 C 4.328191 3.725280 4.528375 5.700969 5.555681 14 C 3.133707 2.990092 4.107588 5.021917 4.586138 15 C 2.649880 2.403903 3.766284 4.850260 4.718606 16 H 4.211657 2.918270 3.016879 4.553695 5.378579 17 H 4.399207 3.298547 3.349580 4.643301 4.978028 18 H 4.978840 4.416559 5.013796 6.052485 5.791405 19 H 2.738918 2.675572 3.567331 4.250623 3.658077 20 H 2.149368 3.227133 3.646727 2.916442 2.186547 21 H 2.878293 3.003122 2.754611 2.175196 1.106867 22 H 3.881467 3.450485 2.182218 1.103960 2.181558 23 H 3.241630 2.146236 1.107967 2.184739 2.975797 24 H 3.771895 3.924260 5.107041 5.878140 5.227538 25 H 5.046266 4.518689 5.452924 6.679123 6.537719 26 H 5.468017 4.407260 4.760084 6.192514 6.555212 27 H 4.484536 3.512756 4.251454 5.741678 6.255363 28 H 3.223986 2.141792 1.108288 2.182652 3.473497 29 H 3.531261 3.353257 4.721767 5.850551 5.752184 30 H 1.091071 2.146141 3.501215 3.886561 3.474084 6 7 8 9 10 6 C 0.000000 7 H 2.722053 0.000000 8 H 2.181493 2.548312 0.000000 9 H 1.110783 3.788543 2.603781 0.000000 10 C 3.734431 4.330874 5.272374 4.239855 0.000000 11 C 5.111285 5.252929 6.386527 5.637467 1.492441 12 C 5.502915 5.959195 6.563147 5.814030 2.393476 13 C 5.341083 6.482892 6.586882 5.353483 2.790585 14 C 4.073560 5.713588 5.582033 3.946273 2.385397 15 C 3.983008 5.307796 5.773353 4.140671 1.391854 16 H 5.420665 4.989791 6.429523 6.103234 2.186047 17 H 5.285596 5.502027 5.992588 5.644864 2.778081 18 H 5.769090 6.949775 6.745354 5.673158 3.716380 19 H 3.356629 5.040910 4.611193 3.203822 2.624410 20 H 1.108282 2.696627 2.438150 1.769815 4.456733 21 H 2.176923 3.087982 1.770341 2.424848 4.155752 22 H 3.476112 1.769873 2.479969 4.325888 4.733911 23 H 3.703231 3.069057 3.907996 4.422157 2.868790 24 H 4.554760 6.539251 6.131914 4.175139 3.361510 25 H 6.163258 7.388951 7.576594 6.127368 3.365608 26 H 6.602821 6.924253 7.614727 6.912221 3.345287 27 H 5.901215 6.124993 7.352591 6.386213 2.171715 28 H 3.870182 2.398440 4.330342 4.853268 2.937774 29 H 4.897636 6.220353 6.792379 5.005547 2.171474 30 H 2.182252 3.998000 4.329281 2.446628 2.561747 11 12 13 14 15 11 C 0.000000 12 C 1.577525 0.000000 13 C 2.670818 1.554712 0.000000 14 C 3.102920 2.643975 1.574833 0.000000 15 C 2.347967 2.707040 2.308830 1.491984 0.000000 16 H 1.100312 2.215851 3.581778 4.051587 3.333904 17 H 2.181423 1.105667 2.171575 3.047768 3.339568 18 H 3.574805 2.178907 1.102895 2.191947 3.293197 19 H 3.499506 3.007991 2.219816 1.103867 2.193041 20 H 5.853986 6.434386 6.334842 5.036911 4.747217 21 H 5.138704 5.021616 4.963768 4.112323 4.570141 22 H 5.375157 5.679653 6.276950 5.775868 5.737313 23 H 3.152117 3.301535 4.104803 3.992682 3.952888 24 H 4.096571 3.579576 2.224487 1.098582 2.196737 25 H 3.088229 2.180869 1.105906 2.187496 2.630343 26 H 2.188453 1.103369 2.175458 3.554091 3.597079 27 H 1.104789 2.215764 3.088010 3.601805 2.636517 28 H 3.279047 4.153390 5.119849 4.867385 4.268340 29 H 2.734225 3.181538 2.718042 2.203787 1.082383 30 H 4.045084 4.703225 4.419883 3.082424 2.392118 16 17 18 19 20 16 H 0.000000 17 H 2.407525 0.000000 18 H 4.339767 2.376939 0.000000 19 H 4.251263 3.010678 2.482497 0.000000 20 H 6.091762 6.256009 6.829709 4.412035 0.000000 21 H 5.305605 4.415391 5.020916 3.068753 3.082520 22 H 5.019396 4.934837 6.493401 4.940863 3.860548 23 H 2.877325 2.573483 4.407598 3.406207 4.495050 24 H 5.096422 4.035777 2.602017 1.773970 5.468052 25 H 4.079798 3.054421 1.770833 3.099673 7.100096 26 H 2.622209 1.774454 2.594025 4.021740 7.522285 27 H 1.774026 3.078612 4.081662 4.241023 6.567788 28 H 2.730738 3.766811 5.702340 4.494828 4.292723 29 H 3.774835 4.038036 3.762808 3.128174 5.556803 30 H 4.643795 4.939766 5.173352 2.995528 2.592347 21 22 23 24 25 21 H 0.000000 22 H 2.553103 0.000000 23 H 2.784490 2.406724 0.000000 24 H 4.730264 6.656696 5.028442 0.000000 25 H 5.998256 7.307399 5.105217 2.460854 0.000000 26 H 6.057619 6.574693 4.168905 4.354709 2.384985 27 H 6.151191 6.404768 4.240396 4.433479 3.113514 28 H 3.820900 2.630882 1.770992 5.902805 5.944976 29 H 5.640526 6.756921 4.929578 2.550863 2.581836 30 H 3.810674 4.964835 4.201953 3.489941 4.933866 26 27 28 29 30 26 H 0.000000 27 H 2.431350 0.000000 28 H 4.944882 4.151748 0.000000 29 H 3.829469 2.564753 5.082906 0.000000 30 H 5.728963 4.503793 4.092314 3.025848 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275506 0.6484675 0.5770585 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9183977582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000083 0.000358 0.000075 Rot= 1.000000 -0.000061 -0.000039 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.772933592601E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.69D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.67D-06 Max=4.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.94D-07 Max=6.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.16D-08 Max=8.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.43D-08 Max=1.23D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.56D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001152015 -0.001988627 0.001804249 2 6 -0.000168749 -0.002726165 0.000536172 3 6 -0.001685338 -0.001618812 0.000444575 4 6 -0.001098234 0.001325544 0.000698218 5 6 0.001981795 0.001394954 -0.000053127 6 6 0.003878167 0.001530403 -0.000869385 7 1 -0.000097550 0.000268036 0.000084046 8 1 0.000196082 0.000279143 -0.000018924 9 1 0.000734788 0.000054380 -0.000199697 10 6 -0.000384819 -0.001592104 -0.000687487 11 6 0.001742157 0.000690996 0.000011648 12 6 0.001217381 0.001014770 0.000009300 13 6 0.000381631 0.001239751 0.001339888 14 6 -0.003095808 -0.001227613 -0.002092586 15 6 -0.004243890 0.000676320 -0.001393280 16 1 0.000326991 -0.000017098 0.000055790 17 1 0.000095885 0.000101261 -0.000003464 18 1 0.000352350 0.000172950 0.000134854 19 1 -0.000151105 -0.000386775 -0.000313131 20 1 0.000228445 0.000510211 -0.000192761 21 1 0.000197174 -0.000048482 -0.000017168 22 1 -0.000243702 0.000147544 0.000094914 23 1 -0.000185640 -0.000217573 0.000035605 24 1 -0.000489030 -0.000031783 -0.000250600 25 1 -0.000126902 0.000209484 0.000426224 26 1 0.000113506 0.000115964 -0.000043043 27 1 0.000131197 0.000252300 0.000015504 28 1 -0.000267506 -0.000145106 0.000038207 29 1 -0.000531210 0.000357068 -0.000006191 30 1 0.000039920 -0.000340944 0.000411652 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243890 RMS 0.001061004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 27 Maximum DWI gradient std dev = 0.003467210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.03196 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195699 -0.863344 -0.844351 2 6 0 0.550848 0.304063 -0.573678 3 6 0 1.234087 1.462569 0.095246 4 6 0 2.703092 1.141404 0.435621 5 6 0 2.849288 -0.301725 0.940126 6 6 0 2.462197 -1.281934 -0.176898 7 1 0 3.331658 1.280831 -0.465318 8 1 0 3.882121 -0.492643 1.279340 9 1 0 2.322477 -2.299795 0.245023 10 6 0 -0.858964 0.275308 -0.906316 11 6 0 -1.908612 1.318868 -0.711950 12 6 0 -2.496364 0.948590 0.704667 13 6 0 -2.703597 -0.561366 1.013212 14 6 0 -1.564266 -1.518753 0.497509 15 6 0 -1.463374 -0.977375 -0.888979 16 1 0 -1.522724 2.349269 -0.709711 17 1 0 -1.812895 1.366478 1.466701 18 1 0 -2.806348 -0.692899 2.103432 19 1 0 -0.649337 -1.398224 1.103253 20 1 0 3.282629 -1.371932 -0.916620 21 1 0 2.196889 -0.457903 1.820533 22 1 0 3.080546 1.853026 1.190533 23 1 0 0.683828 1.739111 1.016353 24 1 0 -1.865364 -2.572994 0.566597 25 1 0 -3.658615 -0.891475 0.563865 26 1 0 -3.462726 1.468172 0.821447 27 1 0 -2.703108 1.270900 -1.478063 28 1 0 1.187658 2.349165 -0.568150 29 1 0 -2.253955 -1.246456 -1.577699 30 1 0 0.766871 -1.613278 -1.510772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360859 0.000000 3 C 2.508822 1.502135 0.000000 4 C 2.815951 2.520313 1.541744 0.000000 5 C 2.496825 2.818050 2.536814 1.535747 0.000000 6 C 1.491553 2.515169 3.019041 2.511130 1.535705 7 H 3.050160 2.949359 2.178775 1.107351 2.170815 8 H 3.444466 3.894328 3.498144 2.184509 1.103748 9 H 2.125972 3.254077 3.919491 3.467426 2.180133 10 C 2.349895 1.448808 2.606450 3.903737 4.182517 11 C 3.796883 2.664187 3.247888 4.755652 5.290868 12 C 4.394757 3.366762 3.814688 5.209982 5.494973 13 C 4.329693 3.722714 4.521541 5.697835 5.559432 14 C 3.138082 2.990621 4.108635 5.028977 4.599623 15 C 2.661891 2.408027 3.768067 4.858316 4.732989 16 H 4.210563 2.915661 3.005696 4.541833 5.372544 17 H 4.400535 3.298356 3.342787 4.637663 4.979572 18 H 4.973415 4.408131 5.000397 6.041538 5.787272 19 H 2.735583 2.674009 3.570364 4.258429 3.670054 20 H 2.149224 3.223228 3.640713 2.912263 2.186465 21 H 2.875478 3.003712 2.755325 2.175317 1.106857 22 H 3.882277 3.451246 2.182091 1.103979 2.181545 23 H 3.239908 2.145983 1.108016 2.184474 2.976581 24 H 3.779389 3.926292 5.110239 5.889371 5.246536 25 H 5.054526 4.521383 5.449740 6.679847 6.545394 26 H 5.469166 4.405713 4.752627 6.186514 6.556535 27 H 4.489686 3.512964 4.244237 5.736371 6.256987 28 H 3.224371 2.141961 1.108289 2.182381 3.473202 29 H 3.547489 3.358436 4.722711 5.858980 5.768453 30 H 1.091060 2.144997 3.501203 3.889174 3.473260 6 7 8 9 10 6 C 0.000000 7 H 2.721564 0.000000 8 H 2.181694 2.547950 0.000000 9 H 1.110667 3.787336 2.601557 0.000000 10 C 3.739942 4.332075 5.276810 4.251859 0.000000 11 C 5.114140 5.246209 6.385874 5.649127 1.492835 12 C 5.508151 5.953579 6.564486 5.829624 2.393670 13 C 5.349861 6.481053 6.591451 5.373423 2.790570 14 C 4.089416 5.721432 5.597079 3.972474 2.384707 15 C 4.001241 5.317078 5.788859 4.167425 1.390980 16 H 5.417484 4.976577 6.422238 6.108264 2.186447 17 H 5.290739 5.496040 5.993717 5.659979 2.780620 18 H 5.771000 6.940404 6.742021 5.686884 3.713262 19 H 3.366594 5.048373 4.624412 3.221966 2.623551 20 H 1.108330 2.691325 2.440241 1.769812 4.457163 21 H 2.176958 3.088043 1.770340 2.427050 4.160714 22 H 3.475658 1.769832 2.480438 4.326035 4.733467 23 H 3.703128 3.068610 3.908831 4.426385 2.866981 24 H 4.576834 6.551783 6.153816 4.209046 3.360824 25 H 6.177826 7.392027 7.585095 6.152926 3.370588 26 H 6.607912 6.917696 7.615855 6.928090 3.344797 27 H 5.906807 6.119163 7.353815 6.401203 2.172318 28 H 3.868127 2.397634 4.330037 4.854060 2.933241 29 H 4.919918 6.230862 6.810457 5.037417 2.170834 30 H 2.182462 4.005868 4.329588 2.444184 2.564267 11 12 13 14 15 11 C 0.000000 12 C 1.577772 0.000000 13 C 2.672726 1.555028 0.000000 14 C 3.103781 2.645657 1.574997 0.000000 15 C 2.345700 2.704832 2.308581 1.491850 0.000000 16 H 1.100292 2.215930 3.582559 4.052247 3.332000 17 H 2.181272 1.105648 2.171540 3.053803 3.341413 18 H 3.574845 2.178789 1.102923 2.191756 3.292268 19 H 3.501903 3.012958 2.220005 1.103880 2.192888 20 H 5.850750 6.435072 6.341622 5.051110 4.762456 21 H 5.140576 5.024938 4.967618 4.125783 4.583539 22 H 5.366234 5.670626 6.270331 5.781303 5.743062 23 H 3.143944 3.291762 4.094735 3.992093 3.952223 24 H 4.096723 3.580332 2.224577 1.098570 2.196883 25 H 3.094484 2.180938 1.105868 2.187277 2.633860 26 H 2.188349 1.103385 2.175334 3.553985 3.592168 27 H 1.104742 2.216064 3.092516 3.603056 2.634142 28 H 3.266355 4.141702 5.110163 4.865132 4.265768 29 H 2.729408 3.175875 2.717416 2.203702 1.082477 30 H 4.048926 4.703195 4.418276 3.078364 2.401040 16 17 18 19 20 16 H 0.000000 17 H 2.405587 0.000000 18 H 4.337771 2.373481 0.000000 19 H 4.253628 3.021513 2.480028 0.000000 20 H 6.081248 6.256474 6.830625 4.420512 0.000000 21 H 5.302629 4.419494 5.016735 3.082157 3.083226 22 H 5.004726 4.925319 6.478476 4.948765 3.857627 23 H 2.867135 2.564234 4.390643 3.409949 4.490961 24 H 5.096571 4.041334 2.604241 1.773924 5.490384 25 H 4.084905 3.052892 1.770892 3.098950 7.113617 26 H 2.623811 1.774440 2.597027 4.026264 7.522426 27 H 1.773852 3.077865 4.085863 4.243277 6.567254 28 H 2.714076 3.756276 5.687143 4.495672 4.284495 29 H 3.770589 4.036128 3.763282 3.128153 5.577323 30 H 4.646044 4.939584 5.165023 2.980775 2.596210 21 22 23 24 25 21 H 0.000000 22 H 2.553066 0.000000 23 H 2.786203 2.405737 0.000000 24 H 4.748459 6.666407 5.029405 0.000000 25 H 6.004509 7.303513 5.097209 2.458305 0.000000 26 H 6.061285 6.564964 4.159965 4.352877 2.381734 27 H 6.154630 6.396165 4.232336 4.433731 3.123833 28 H 3.821516 2.630997 1.771062 5.902224 5.938819 29 H 5.655069 6.762159 4.926792 2.551218 2.585610 30 H 3.804923 4.966428 4.199020 3.487862 4.940653 26 27 28 29 30 26 H 0.000000 27 H 2.429750 0.000000 28 H 4.932870 4.138678 0.000000 29 H 3.819194 2.559052 5.078619 0.000000 30 H 5.729230 4.512240 4.094698 3.043752 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275839 0.6476640 0.5764204 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8446949154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000086 0.000361 0.000063 Rot= 1.000000 -0.000063 -0.000039 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766966799584E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.64D-06 Max=4.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.81D-07 Max=6.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.92D-08 Max=7.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.41D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.61D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054455 -0.001980610 0.001792578 2 6 -0.000186695 -0.002658432 0.000567201 3 6 -0.001675037 -0.001569232 0.000439457 4 6 -0.001118312 0.001322383 0.000671947 5 6 0.001928661 0.001390015 -0.000116923 6 6 0.003705941 0.001508490 -0.000871424 7 1 -0.000100345 0.000268890 0.000082530 8 1 0.000192587 0.000275896 -0.000031170 9 1 0.000715617 0.000060611 -0.000197203 10 6 -0.000350671 -0.001559835 -0.000608444 11 6 0.001755762 0.000660767 0.000040723 12 6 0.001263035 0.001021146 0.000039291 13 6 0.000367552 0.001246924 0.001250786 14 6 -0.003109224 -0.001215219 -0.002047822 15 6 -0.003953114 0.000577709 -0.001361039 16 1 0.000323255 -0.000018760 0.000052973 17 1 0.000102867 0.000096366 -0.000000673 18 1 0.000339254 0.000166265 0.000123047 19 1 -0.000162897 -0.000390039 -0.000299124 20 1 0.000206992 0.000499467 -0.000192224 21 1 0.000199320 -0.000046000 -0.000018196 22 1 -0.000243487 0.000143027 0.000094729 23 1 -0.000182881 -0.000211032 0.000035504 24 1 -0.000496039 -0.000026489 -0.000248824 25 1 -0.000120783 0.000215869 0.000407159 26 1 0.000119936 0.000120477 -0.000036694 27 1 0.000133465 0.000242444 0.000018340 28 1 -0.000265207 -0.000142058 0.000036896 29 1 -0.000484762 0.000331500 -0.000020289 30 1 0.000040758 -0.000330538 0.000396890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003953114 RMS 0.001031234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 27 Maximum DWI gradient std dev = 0.003556428 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.21034 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198108 -0.868051 -0.840035 2 6 0 0.550399 0.297703 -0.572268 3 6 0 1.230045 1.458832 0.096306 4 6 0 2.700372 1.144595 0.437212 5 6 0 2.853889 -0.298371 0.939773 6 6 0 2.470956 -1.278269 -0.178976 7 1 0 3.328843 1.288593 -0.463080 8 1 0 3.887756 -0.484793 1.278305 9 1 0 2.342695 -2.298815 0.239769 10 6 0 -0.859749 0.271593 -0.907701 11 6 0 -1.904362 1.320426 -0.711819 12 6 0 -2.493255 0.951063 0.704798 13 6 0 -2.702713 -0.558319 1.016121 14 6 0 -1.571783 -1.521675 0.492597 15 6 0 -1.472607 -0.976102 -0.892220 16 1 0 -1.513407 2.348894 -0.708221 17 1 0 -1.809826 1.369176 1.466718 18 1 0 -2.796853 -0.688214 2.107345 19 1 0 -0.653687 -1.409435 1.095153 20 1 0 3.288968 -1.357769 -0.922651 21 1 0 2.202555 -0.459225 1.820117 22 1 0 3.073606 1.857191 1.193336 23 1 0 0.678570 1.733156 1.017413 24 1 0 -1.879795 -2.574058 0.559448 25 1 0 -3.662591 -0.885354 0.575049 26 1 0 -3.459199 1.471706 0.820483 27 1 0 -2.699400 1.277732 -1.477618 28 1 0 1.180049 2.345191 -0.567153 29 1 0 -2.267742 -1.237405 -1.578824 30 1 0 0.767785 -1.622947 -1.499826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360224 0.000000 3 C 2.508414 1.502375 0.000000 4 C 2.817606 2.521638 1.541695 0.000000 5 C 2.496771 2.819156 2.536941 1.535671 0.000000 6 C 1.491784 2.515334 3.017841 2.510496 1.535720 7 H 3.055035 2.951869 2.178726 1.107356 2.170722 8 H 3.445062 3.895493 3.498317 2.184541 1.103737 9 H 2.126768 3.257857 3.921541 3.467563 2.180161 10 C 2.353327 1.449730 2.604767 3.904534 4.186781 11 C 3.798841 2.662948 3.239866 4.749186 5.290484 12 C 4.395663 3.364760 3.806712 5.204115 5.496203 13 C 4.331011 3.720013 4.514592 5.694592 5.563203 14 C 3.142520 2.991276 4.109831 5.036206 4.613352 15 C 2.673410 2.411950 3.769671 4.866056 4.747009 16 H 4.209326 2.912930 2.994329 4.529712 5.366300 17 H 4.401587 3.297906 3.335699 4.631653 4.980826 18 H 4.967806 4.399597 4.986982 6.030589 5.783259 19 H 2.732617 2.672908 3.573947 4.266810 3.682621 20 H 2.149033 3.219179 3.634650 2.908178 2.186376 21 H 2.872710 3.004341 2.756128 2.175427 1.106849 22 H 3.883174 3.451946 2.181944 1.104002 2.181518 23 H 3.238258 2.145703 1.108068 2.184198 2.977440 24 H 3.787149 3.928567 5.113689 5.900953 5.266039 25 H 5.062525 4.523853 5.446310 6.680343 6.553021 26 H 5.470128 4.403967 4.744851 6.180147 6.557629 27 H 4.494604 3.513020 4.236812 5.730780 6.258347 28 H 3.224860 2.142124 1.108292 2.182101 3.472894 29 H 3.562913 3.363277 4.723375 5.866897 5.784135 30 H 1.091040 2.143949 3.501241 3.891824 3.472459 6 7 8 9 10 6 C 0.000000 7 H 2.721299 0.000000 8 H 2.181878 2.547490 0.000000 9 H 1.110547 3.786289 2.599316 0.000000 10 C 3.745225 4.333161 5.281055 4.263723 0.000000 11 C 5.116693 5.239210 6.384985 5.660558 1.493197 12 C 5.513109 5.947662 6.565660 5.845030 2.393778 13 C 5.358492 6.479104 6.596091 5.393346 2.790405 14 C 4.105362 5.729490 5.612399 3.998876 2.384038 15 C 4.018920 5.326061 5.803969 4.193745 1.390172 16 H 5.414015 4.963035 6.414719 6.113052 2.186833 17 H 5.295505 5.489675 5.994593 5.674769 2.783020 18 H 5.772802 6.931017 6.738893 5.700598 3.710000 19 H 3.376981 5.056480 4.638233 3.240522 2.622926 20 H 1.108384 2.686267 2.442302 1.769808 4.457230 21 H 2.176981 3.088103 1.770343 2.429245 4.165669 22 H 3.475275 1.769792 2.480917 4.326189 4.732839 23 H 3.703063 3.068133 3.909762 4.430670 2.865075 24 H 4.599280 6.564720 6.176279 4.243509 3.360171 25 H 6.192199 7.394856 7.593599 6.178490 3.375351 26 H 6.612717 6.910758 7.616773 6.943777 3.344254 27 H 5.912038 6.113028 7.354741 6.415904 2.172886 28 H 3.866082 2.396778 4.329688 4.854860 2.928576 29 H 4.941306 6.240778 6.827866 5.068530 2.170236 30 H 2.182713 4.013842 4.329852 2.441992 2.566859 11 12 13 14 15 11 C 0.000000 12 C 1.577983 0.000000 13 C 2.674477 1.555323 0.000000 14 C 3.104636 2.647371 1.575161 0.000000 15 C 2.343714 2.702990 2.308564 1.491713 0.000000 16 H 1.100275 2.216000 3.583251 4.052983 3.330332 17 H 2.181132 1.105629 2.171525 3.059836 3.343447 18 H 3.574753 2.178655 1.102952 2.191543 3.291488 19 H 3.504494 3.018002 2.220169 1.103889 2.192729 20 H 5.847038 6.435324 6.348086 5.065244 4.776944 21 H 5.142434 5.028268 4.971708 4.139654 4.596820 22 H 5.357042 5.661244 6.263542 5.786831 5.748491 23 H 3.135622 3.281748 4.084597 3.991672 3.951499 24 H 4.096795 3.581053 2.224623 1.098568 2.196954 25 H 3.100462 2.180965 1.105831 2.187048 2.637639 26 H 2.188231 1.103404 2.175212 3.553896 3.587710 27 H 1.104697 2.216337 3.096745 3.604157 2.632010 28 H 3.253408 4.129723 5.100291 4.862952 4.263009 29 H 2.725113 3.170990 2.717369 2.203623 1.082563 30 H 4.052749 4.703220 4.416761 3.074669 2.409762 16 17 18 19 20 16 H 0.000000 17 H 2.403762 0.000000 18 H 4.335743 2.370122 0.000000 19 H 4.256326 3.032392 2.477469 0.000000 20 H 6.070267 6.256438 6.831280 4.429303 0.000000 21 H 5.299660 4.423477 5.012885 3.096222 3.083902 22 H 4.989828 4.915365 6.463496 4.957136 3.854835 23 H 2.856870 2.554696 4.373734 3.414210 4.486853 24 H 5.096732 4.046867 2.606413 1.773885 5.512902 25 H 4.089759 3.051347 1.770960 3.098172 7.126742 26 H 2.625358 1.774419 2.599994 4.030796 7.522115 27 H 1.773679 3.077144 4.089792 4.245581 6.566156 28 H 2.697150 3.745476 5.671881 4.497006 4.276194 29 H 3.766763 4.034758 3.764227 3.128085 5.596613 30 H 4.648225 4.939359 5.156748 2.966494 2.599964 21 22 23 24 25 21 H 0.000000 22 H 2.552914 0.000000 23 H 2.788082 2.404690 0.000000 24 H 4.767325 6.676374 5.030612 0.000000 25 H 6.010967 7.299327 5.089003 2.455672 0.000000 26 H 6.064918 6.554782 4.150695 4.350962 2.378516 27 H 6.158022 6.387281 4.224129 4.433698 3.133707 28 H 3.822215 2.631164 1.771134 5.901770 5.932302 29 H 5.669384 6.766934 4.923965 2.551343 2.590117 30 H 3.799320 4.968027 4.196174 3.486388 4.947462 26 27 28 29 30 26 H 0.000000 27 H 2.428207 0.000000 28 H 4.920481 4.125353 0.000000 29 H 3.809924 2.553916 5.074026 0.000000 30 H 5.729582 4.520598 4.097068 3.060933 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275981 0.6469108 0.5758030 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7744348925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000087 0.000364 0.000051 Rot= 1.000000 -0.000065 -0.000038 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761165494723E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.65D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.60D-06 Max=4.04D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.70D-07 Max=5.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.71D-08 Max=7.60D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.11D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.65D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971411 -0.001958226 0.001773846 2 6 -0.000200436 -0.002587096 0.000595811 3 6 -0.001657074 -0.001518300 0.000436675 4 6 -0.001129235 0.001313258 0.000644787 5 6 0.001877145 0.001381112 -0.000174022 6 6 0.003537373 0.001483628 -0.000868877 7 1 -0.000102676 0.000268326 0.000080576 8 1 0.000188937 0.000272025 -0.000042202 9 1 0.000694236 0.000066541 -0.000193909 10 6 -0.000320132 -0.001529228 -0.000536708 11 6 0.001760053 0.000627738 0.000062450 12 6 0.001304416 0.001018866 0.000065449 13 6 0.000349500 0.001244406 0.001161497 14 6 -0.003108650 -0.001197581 -0.001996656 15 6 -0.003694213 0.000492444 -0.001325129 16 1 0.000318375 -0.000020461 0.000049607 17 1 0.000110021 0.000090444 0.000001481 18 1 0.000324763 0.000158856 0.000111525 19 1 -0.000172964 -0.000390320 -0.000285691 20 1 0.000186922 0.000486581 -0.000190438 21 1 0.000200989 -0.000043337 -0.000019024 22 1 -0.000241760 0.000138255 0.000093894 23 1 -0.000179266 -0.000204223 0.000035656 24 1 -0.000499395 -0.000021252 -0.000245425 25 1 -0.000114745 0.000220649 0.000387157 26 1 0.000126194 0.000124380 -0.000030112 27 1 0.000134723 0.000232168 0.000020677 28 1 -0.000261896 -0.000138834 0.000035821 29 1 -0.000444025 0.000308841 -0.000031576 30 1 0.000041407 -0.000319661 0.000382860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003694213 RMS 0.001001929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 27 Maximum DWI gradient std dev = 0.003648701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.38872 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200395 -0.872829 -0.835648 2 6 0 0.549905 0.291339 -0.570751 3 6 0 1.225937 1.455114 0.097393 4 6 0 2.697555 1.147850 0.438782 5 6 0 2.858500 -0.294947 0.939276 6 6 0 2.479558 -1.274561 -0.181103 7 1 0 3.325888 1.296550 -0.460847 8 1 0 3.893451 -0.476838 1.276930 9 1 0 2.362856 -2.297654 0.234475 10 6 0 -0.860484 0.267844 -0.908958 11 6 0 -1.899988 1.321946 -0.711639 12 6 0 -2.489957 0.953594 0.704994 13 6 0 -2.701853 -0.555200 1.018895 14 6 0 -1.579505 -1.524630 0.487674 15 6 0 -1.481503 -0.974989 -0.895466 16 1 0 -1.503976 2.348455 -0.706793 17 1 0 -1.806456 1.371765 1.466790 18 1 0 -2.787519 -0.683614 2.111023 19 1 0 -0.658422 -1.420945 1.087209 20 1 0 3.294928 -1.343590 -0.928801 21 1 0 2.208428 -0.460508 1.819672 22 1 0 3.066534 1.861338 1.196190 23 1 0 0.673274 1.727230 1.018511 24 1 0 -1.894711 -2.575032 0.552210 25 1 0 -3.666504 -0.878929 0.585967 26 1 0 -3.455388 1.475450 0.819689 27 1 0 -2.695558 1.284457 -1.477094 28 1 0 1.172327 2.341201 -0.566154 29 1 0 -2.280764 -1.228705 -1.580244 30 1 0 0.768755 -1.632559 -1.488954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359630 0.000000 3 C 2.508094 1.502600 0.000000 4 C 2.819362 2.522929 1.541628 0.000000 5 C 2.496721 2.820199 2.537073 1.535598 0.000000 6 C 1.492004 2.515438 3.016662 2.509951 1.535737 7 H 3.060131 2.954422 2.178662 1.107360 2.170636 8 H 3.445627 3.896578 3.498482 2.184553 1.103730 9 H 2.127582 3.261604 3.923600 3.467746 2.180193 10 C 2.356636 1.450563 2.602980 3.905183 4.190888 11 C 3.800630 2.661574 3.231668 4.742487 5.289903 12 C 4.396374 3.362569 3.798496 5.197970 5.497248 13 C 4.332177 3.717194 4.507556 5.691267 5.567009 14 C 3.147042 2.992055 4.111167 5.043588 4.627305 15 C 2.684510 2.415708 3.771128 4.873520 4.760710 16 H 4.207956 2.910097 2.982818 4.517373 5.359880 17 H 4.402338 3.297170 3.328303 4.625263 4.981768 18 H 4.962069 4.390995 4.973599 6.019692 5.779410 19 H 2.730021 2.672228 3.578025 4.275717 3.695741 20 H 2.148804 3.215018 3.628572 2.904205 2.186283 21 H 2.869994 3.005011 2.757016 2.175527 1.106843 22 H 3.884136 3.452593 2.181781 1.104028 2.181478 23 H 3.236675 2.145403 1.108125 2.183914 2.978370 24 H 3.795172 3.931064 5.117360 5.912836 5.285983 25 H 5.070280 4.526106 5.442651 6.680625 6.560605 26 H 5.470912 4.402024 4.736764 6.173421 6.558490 27 H 4.499309 3.512943 4.229215 5.724937 6.259466 28 H 3.225431 2.142281 1.108297 2.181812 3.472575 29 H 3.577645 3.367833 4.723802 5.874363 5.799303 30 H 1.091014 2.142983 3.501320 3.894498 3.471677 6 7 8 9 10 6 C 0.000000 7 H 2.721239 0.000000 8 H 2.182044 2.546940 0.000000 9 H 1.110425 3.785394 2.597076 0.000000 10 C 3.750289 4.334138 5.285126 4.275411 0.000000 11 C 5.118959 5.231952 6.383883 5.671726 1.493530 12 C 5.517782 5.941453 6.566669 5.860187 2.393800 13 C 5.366982 6.477058 6.600815 5.413200 2.790100 14 C 4.121382 5.737737 5.627969 4.025405 2.383387 15 C 4.036095 5.334772 5.818728 4.219633 1.389418 16 H 5.410281 4.949200 6.407001 6.117573 2.187211 17 H 5.299859 5.482919 5.995191 5.689147 2.785262 18 H 5.774526 6.921655 6.736009 5.714273 3.706618 19 H 3.387767 5.065174 4.652621 3.259432 2.622503 20 H 1.108443 2.681469 2.444328 1.769804 4.456968 21 H 2.176992 3.088160 1.770350 2.431420 4.170628 22 H 3.474959 1.769752 2.481407 4.326347 4.732055 23 H 3.703037 3.067629 3.910784 4.434984 2.863102 24 H 4.622034 6.578000 6.199230 4.278407 3.359551 25 H 6.206368 7.397438 7.602107 6.203992 3.379888 26 H 6.617230 6.903440 7.617476 6.959221 3.343659 27 H 5.916924 6.106612 7.355396 6.430283 2.173425 28 H 3.864046 2.395874 4.329298 4.855651 2.923806 29 H 4.961891 6.250161 6.844683 5.098928 2.169673 30 H 2.182999 4.021892 4.330073 2.440024 2.569504 11 12 13 14 15 11 C 0.000000 12 C 1.578162 0.000000 13 C 2.676081 1.555600 0.000000 14 C 3.105488 2.649103 1.575327 0.000000 15 C 2.341972 2.701460 2.308735 1.491571 0.000000 16 H 1.100259 2.216064 3.583869 4.053793 3.328871 17 H 2.181005 1.105610 2.171529 3.065824 3.345610 18 H 3.574549 2.178511 1.102983 2.191316 3.290828 19 H 3.507248 3.023086 2.220313 1.103895 2.192564 20 H 5.842892 6.435156 6.354247 5.079298 4.790748 21 H 5.144294 5.031602 4.976050 4.153915 4.610017 22 H 5.347625 5.651537 6.256627 5.792448 5.753644 23 H 3.127196 3.271519 4.074428 3.991415 3.950742 24 H 4.096801 3.581740 2.224634 1.098574 2.196962 25 H 3.106157 2.180957 1.105794 2.186815 2.641610 26 H 2.188104 1.103424 2.175094 3.553822 3.583661 27 H 1.104653 2.216586 3.100700 3.605116 2.630079 28 H 3.240242 4.117474 5.090264 4.860842 4.260091 29 H 2.721265 3.166781 2.717802 2.203548 1.082640 30 H 4.056539 4.703276 4.415329 3.071324 2.418324 16 17 18 19 20 16 H 0.000000 17 H 2.402058 0.000000 18 H 4.333706 2.366876 0.000000 19 H 4.259317 3.043238 2.474854 0.000000 20 H 6.058874 6.255887 6.831709 4.438384 0.000000 21 H 5.296720 4.427307 5.009406 3.110912 3.084545 22 H 4.974755 4.904991 6.448537 4.965940 3.852183 23 H 2.846579 2.544871 4.356930 3.418939 4.482747 24 H 5.096909 4.052339 2.608537 1.773851 5.535539 25 H 4.094358 3.049796 1.771033 3.097351 7.139465 26 H 2.626841 1.774393 2.602912 4.035305 7.521367 27 H 1.773505 3.076456 4.093451 4.247914 6.564539 28 H 2.680005 3.734410 5.656603 4.498778 4.267860 29 H 3.763294 4.033835 3.765551 3.127979 5.614794 30 H 4.650329 4.939039 5.148535 2.952665 2.603617 21 22 23 24 25 21 H 0.000000 22 H 2.552654 0.000000 23 H 2.790117 2.403590 0.000000 24 H 4.786797 6.686557 5.032041 0.000000 25 H 6.017635 7.294878 5.080634 2.452989 0.000000 26 H 6.068502 6.544168 4.141108 4.348984 2.375352 27 H 6.161383 6.378161 4.215818 4.433406 3.143120 28 H 3.822989 2.631377 1.771208 5.901424 5.925446 29 H 5.683520 6.771303 4.921119 2.551273 2.595205 30 H 3.793859 4.969618 4.193409 3.485492 4.954269 26 27 28 29 30 26 H 0.000000 27 H 2.426733 0.000000 28 H 4.907732 4.111818 0.000000 29 H 3.801561 2.549250 5.069166 0.000000 30 H 5.730004 4.528862 4.099415 3.077499 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276035 0.6462029 0.5752039 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7074644691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000088 0.000366 0.000041 Rot= 1.000000 -0.000067 -0.000038 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755529467257E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.63D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=3.93D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.60D-07 Max=5.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.54D-08 Max=7.47D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.38D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.67D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900378 -0.001924499 0.001749105 2 6 -0.000210759 -0.002512911 0.000621103 3 6 -0.001632458 -0.001467072 0.000435779 4 6 -0.001131927 0.001298839 0.000616872 5 6 0.001827467 0.001368834 -0.000224572 6 6 0.003372921 0.001456328 -0.000861984 7 1 -0.000104554 0.000266491 0.000078234 8 1 0.000185194 0.000267642 -0.000052097 9 1 0.000671241 0.000072072 -0.000189914 10 6 -0.000292640 -0.001499049 -0.000472108 11 6 0.001755520 0.000592645 0.000078038 12 6 0.001340844 0.001009085 0.000088245 13 6 0.000327897 0.001233721 0.001073533 14 6 -0.003096276 -0.001175051 -0.001940683 15 6 -0.003461965 0.000419041 -0.001286310 16 1 0.000312433 -0.000022143 0.000045846 17 1 0.000117155 0.000083712 0.000003080 18 1 0.000309290 0.000150947 0.000100445 19 1 -0.000181506 -0.000388045 -0.000272787 20 1 0.000168189 0.000472065 -0.000187597 21 1 0.000202256 -0.000040516 -0.000019620 22 1 -0.000238718 0.000133329 0.000092469 23 1 -0.000174921 -0.000197371 0.000036038 24 1 -0.000499629 -0.000016099 -0.000240774 25 1 -0.000108894 0.000223967 0.000366690 26 1 0.000132160 0.000127677 -0.000023390 27 1 0.000135046 0.000221595 0.000022575 28 1 -0.000257744 -0.000135461 0.000035037 29 1 -0.000408046 0.000288635 -0.000040545 30 1 0.000042046 -0.000308410 0.000369292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461965 RMS 0.000972885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.003741508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.56710 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202581 -0.877655 -0.831200 2 6 0 0.549371 0.284977 -0.569127 3 6 0 1.221775 1.451413 0.098513 4 6 0 2.694656 1.151162 0.440326 5 6 0 2.863125 -0.291454 0.938642 6 6 0 2.488004 -1.270813 -0.183270 7 1 0 3.322799 1.304677 -0.458630 8 1 0 3.899210 -0.468784 1.275229 9 1 0 2.382918 -2.296305 0.229155 10 6 0 -0.861173 0.264059 -0.910096 11 6 0 -1.895504 1.323420 -0.711419 12 6 0 -2.486473 0.956168 0.705251 13 6 0 -2.701027 -0.552022 1.021532 14 6 0 -1.587416 -1.527609 0.482749 15 6 0 -1.490104 -0.974019 -0.898709 16 1 0 -1.494456 2.347950 -0.705441 17 1 0 -1.802768 1.374217 1.466905 18 1 0 -2.778380 -0.679117 2.114465 19 1 0 -0.663525 -1.432703 1.079415 20 1 0 3.300520 -1.329434 -0.935043 21 1 0 2.214509 -0.461744 1.819203 22 1 0 3.059358 1.865462 1.199080 23 1 0 0.667960 1.721331 1.019657 24 1 0 -1.910054 -2.575909 0.544911 25 1 0 -3.670357 -0.872224 0.596597 26 1 0 -3.451287 1.479399 0.819077 27 1 0 -2.691600 1.291060 -1.476501 28 1 0 1.164507 2.337198 -0.565146 29 1 0 -2.293114 -1.220311 -1.581921 30 1 0 0.769782 -1.642104 -1.478152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359073 0.000000 3 C 2.507847 1.502813 0.000000 4 C 2.821200 2.524187 1.541546 0.000000 5 C 2.496674 2.821187 2.537209 1.535527 0.000000 6 C 1.492213 2.515485 3.015503 2.509491 1.535756 7 H 3.065405 2.957009 2.178587 1.107363 2.170554 8 H 3.446161 3.897592 3.498638 2.184545 1.103725 9 H 2.128407 3.265297 3.925648 3.467968 2.180229 10 C 2.359834 1.451320 2.601110 3.905702 4.194856 11 C 3.802264 2.660080 3.223322 4.735585 5.289147 12 C 4.396897 3.360191 3.790053 5.191561 5.498112 13 C 4.333222 3.714276 4.500455 5.687885 5.570867 14 C 3.151664 2.992953 4.112635 5.051114 4.641469 15 C 2.695254 2.419329 3.772461 4.880740 4.774134 16 H 4.206465 2.907175 2.971200 4.504858 5.353314 17 H 4.402765 3.296123 3.320590 4.618489 4.982377 18 H 4.956249 4.382358 4.960288 6.008892 5.775761 19 H 2.727797 2.671933 3.582548 4.285111 3.709383 20 H 2.148543 3.210770 3.622504 2.900357 2.186187 21 H 2.867336 3.005727 2.757982 2.175617 1.106837 22 H 3.885145 3.453191 2.181604 1.104056 2.181427 23 H 3.235153 2.145090 1.108184 2.183624 2.979365 24 H 3.803452 3.933766 5.121226 5.924977 5.306317 25 H 5.077811 4.528149 5.438781 6.680712 6.568156 26 H 5.471526 4.399888 4.728372 6.166344 6.559116 27 H 4.503818 3.512751 4.221479 5.718876 6.260370 28 H 3.226068 2.142433 1.108304 2.181515 3.472246 29 H 3.591779 3.372145 4.724025 5.881430 5.814018 30 H 1.090982 2.142089 3.501431 3.897182 3.470912 6 7 8 9 10 6 C 0.000000 7 H 2.721370 0.000000 8 H 2.182194 2.546307 0.000000 9 H 1.110302 3.784639 2.594850 0.000000 10 C 3.755143 4.335011 5.289040 4.286897 0.000000 11 C 5.120950 5.224456 6.382592 5.682604 1.493840 12 C 5.522168 5.934957 6.567519 5.875051 2.393733 13 C 5.375338 6.474928 6.605635 5.432945 2.789666 14 C 4.137460 5.746150 5.643775 4.052006 2.382755 15 C 4.052812 5.343235 5.833178 4.245093 1.388712 16 H 5.406302 4.935106 6.399115 6.121814 2.187586 17 H 5.303771 5.475761 5.995493 5.703045 2.787326 18 H 5.776200 6.912354 6.733406 5.727887 3.703138 19 H 3.398928 5.074407 4.667550 3.278653 2.622255 20 H 1.108504 2.676940 2.446314 1.769799 4.456404 21 H 2.176991 3.088215 1.770359 2.433563 4.175605 22 H 3.474703 1.769713 2.481905 4.326504 4.731139 23 H 3.703042 3.067100 3.911891 4.439298 2.861089 24 H 4.645045 6.591570 6.222611 4.313640 3.358960 25 H 6.220328 7.399773 7.610627 6.229379 3.384196 26 H 6.621446 6.895745 7.617958 6.974374 3.343019 27 H 5.921481 6.099937 7.355802 6.444313 2.173938 28 H 3.862022 2.394925 4.328869 4.856417 2.918951 29 H 4.981753 6.259059 6.860974 5.128648 2.169138 30 H 2.183314 4.029992 4.330254 2.438254 2.572190 11 12 13 14 15 11 C 0.000000 12 C 1.578313 0.000000 13 C 2.677549 1.555861 0.000000 14 C 3.106335 2.650841 1.575496 0.000000 15 C 2.340438 2.700196 2.309056 1.491428 0.000000 16 H 1.100245 2.216124 3.584423 4.054676 3.327589 17 H 2.180889 1.105593 2.171549 3.071732 3.347850 18 H 3.574247 2.178360 1.103014 2.191079 3.290264 19 H 3.510139 3.028176 2.220443 1.103898 2.192395 20 H 5.838349 6.434581 6.360120 5.093263 4.803928 21 H 5.146170 5.034938 4.980655 4.168550 4.623162 22 H 5.338022 5.641536 6.249624 5.798153 5.758557 23 H 3.118703 3.261100 4.064260 3.991315 3.949971 24 H 4.096747 3.582392 2.224618 1.098587 2.196918 25 H 3.111569 2.180919 1.105757 2.186581 2.645715 26 H 2.187969 1.103446 2.174982 3.553762 3.579984 27 H 1.104610 2.216815 3.104385 3.605936 2.628310 28 H 3.226889 4.104973 5.080108 4.858796 4.257039 29 H 2.717799 3.163163 2.718634 2.203476 1.082711 30 H 4.060291 4.703346 4.413980 3.068326 2.426763 16 17 18 19 20 16 H 0.000000 17 H 2.400479 0.000000 18 H 4.331682 2.363754 0.000000 19 H 4.262569 3.053986 2.472212 0.000000 20 H 6.047121 6.254809 6.831942 4.447736 0.000000 21 H 5.293829 4.430957 5.006333 3.126200 3.085154 22 H 4.959558 4.894213 6.433662 4.975146 3.849676 23 H 2.836310 2.534761 4.340278 3.424084 4.478660 24 H 5.097106 4.057719 2.610614 1.773823 5.558242 25 H 4.098704 3.048250 1.771111 3.096497 7.151790 26 H 2.628255 1.774362 2.605767 4.039769 7.520198 27 H 1.773331 3.075805 4.096847 4.250256 6.562444 28 H 2.662683 3.723075 5.641350 4.500937 4.259527 29 H 3.760127 4.033281 3.767179 3.127839 5.631972 30 H 4.652353 4.938579 5.140398 2.939279 2.607176 21 22 23 24 25 21 H 0.000000 22 H 2.552295 0.000000 23 H 2.792294 2.402447 0.000000 24 H 4.806822 6.696923 5.033668 0.000000 25 H 6.024526 7.290198 5.072130 2.450281 0.000000 26 H 6.072028 6.533142 4.131217 4.346963 2.372260 27 H 6.164729 6.368845 4.207443 4.432873 3.152063 28 H 3.823833 2.631632 1.771285 5.901167 5.918273 29 H 5.697520 6.775317 4.918274 2.551038 2.600751 30 H 3.788539 4.971192 4.190717 3.485154 4.961062 26 27 28 29 30 26 H 0.000000 27 H 2.425340 0.000000 28 H 4.894634 4.098113 0.000000 29 H 3.794020 2.544973 5.064074 0.000000 30 H 5.730485 4.537027 4.101735 3.093543 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276091 0.6455354 0.5746204 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6435944577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000089 0.000367 0.000031 Rot= 1.000000 -0.000068 -0.000037 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750059066908E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.61D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.53D-06 Max=3.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.51D-07 Max=5.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.40D-08 Max=7.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.68D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839293 -0.001881882 0.001719217 2 6 -0.000218242 -0.002436424 0.000642586 3 6 -0.001602085 -0.001416260 0.000436372 4 6 -0.001127280 0.001279757 0.000588293 5 6 0.001779623 0.001353671 -0.000268875 6 6 0.003212758 0.001426887 -0.000851032 7 1 -0.000106009 0.000263526 0.000075550 8 1 0.000181383 0.000262824 -0.000060942 9 1 0.000647074 0.000077142 -0.000185320 10 6 -0.000267750 -0.001468423 -0.000414212 11 6 0.001742701 0.000556107 0.000088571 12 6 0.001371825 0.000992902 0.000108118 13 6 0.000303224 0.001216238 0.000987923 14 6 -0.003073835 -0.001148028 -0.001881168 15 6 -0.003251760 0.000356013 -0.001245282 16 1 0.000305512 -0.000023756 0.000041810 17 1 0.000124099 0.000076372 0.000004209 18 1 0.000293159 0.000142720 0.000089904 19 1 -0.000188685 -0.000383600 -0.000260354 20 1 0.000150745 0.000456320 -0.000183880 21 1 0.000203173 -0.000037549 -0.000019989 22 1 -0.000234543 0.000128318 0.000090502 23 1 -0.000169968 -0.000190627 0.000036634 24 1 -0.000497203 -0.000011047 -0.000235176 25 1 -0.000103283 0.000225970 0.000346091 26 1 0.000137732 0.000130384 -0.000016618 27 1 0.000134510 0.000210809 0.000024091 28 1 -0.000252904 -0.000131953 0.000034579 29 1 -0.000375989 0.000270479 -0.000047609 30 1 0.000042727 -0.000296888 0.000356008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251760 RMS 0.000943946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 26 Maximum DWI gradient std dev = 0.003833965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 3.74549 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204683 -0.882513 -0.826699 2 6 0 0.548802 0.278621 -0.567401 3 6 0 1.217569 1.447731 0.099672 4 6 0 2.691687 1.154522 0.441843 5 6 0 2.867771 -0.287896 0.937878 6 6 0 2.496298 -1.267029 -0.185471 7 1 0 3.319578 1.312952 -0.456439 8 1 0 3.905034 -0.460636 1.273213 9 1 0 2.402847 -2.294767 0.223821 10 6 0 -0.861820 0.260238 -0.911124 11 6 0 -1.890924 1.324842 -0.711171 12 6 0 -2.482805 0.958773 0.705565 13 6 0 -2.700246 -0.548798 1.024029 14 6 0 -1.595505 -1.530603 0.477829 15 6 0 -1.498445 -0.973173 -0.901944 16 1 0 -1.484869 2.347378 -0.704176 17 1 0 -1.798749 1.376509 1.467053 18 1 0 -2.769464 -0.674737 2.117672 19 1 0 -0.668979 -1.444664 1.071763 20 1 0 3.305759 -1.315337 -0.941356 21 1 0 2.220801 -0.462928 1.818715 22 1 0 3.052105 1.869560 1.201992 23 1 0 0.662643 1.715455 1.020859 24 1 0 -1.925777 -2.576683 0.537572 25 1 0 -3.674153 -0.865259 0.606923 26 1 0 -3.446890 1.483549 0.818660 27 1 0 -2.687544 1.297529 -1.475843 28 1 0 1.156603 2.333183 -0.564116 29 1 0 -2.304869 -1.212185 -1.583822 30 1 0 0.770871 -1.651571 -1.467415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358546 0.000000 3 C 2.507661 1.503015 0.000000 4 C 2.823099 2.525417 1.541452 0.000000 5 C 2.496631 2.822131 2.537352 1.535457 0.000000 6 C 1.492413 2.515481 3.014361 2.509105 1.535776 7 H 3.070821 2.959621 2.178501 1.107365 2.170476 8 H 3.446666 3.898545 3.498789 2.184519 1.103722 9 H 2.129237 3.268920 3.927669 3.468221 2.180266 10 C 2.362930 1.452011 2.599174 3.906107 4.198703 11 C 3.803754 2.658479 3.214856 4.728507 5.288239 12 C 4.397241 3.357631 3.781396 5.184905 5.498801 13 C 4.334169 3.711277 4.493311 5.684468 5.574791 14 C 3.156401 2.993968 4.114227 5.058775 4.655834 15 C 2.705694 2.422834 3.773691 4.887745 4.787316 16 H 4.204865 2.904183 2.959511 4.492202 5.346633 17 H 4.402849 3.294747 3.312549 4.611329 4.982638 18 H 4.950387 4.373716 4.947083 5.998230 5.772346 19 H 2.725946 2.671995 3.587474 4.294955 3.723524 20 H 2.148256 3.206456 3.616464 2.896640 2.186090 21 H 2.864745 3.006497 2.759021 2.175696 1.106833 22 H 3.886189 3.453747 2.181415 1.104087 2.181365 23 H 3.233685 2.144766 1.108245 2.183329 2.980418 24 H 3.811984 3.936656 5.125259 5.937341 5.326996 25 H 5.085135 4.529993 5.434719 6.680620 6.575686 26 H 5.471981 4.397563 4.719683 6.158926 6.559510 27 H 4.508148 3.512459 4.213634 5.712626 6.261082 28 H 3.226757 2.142582 1.108313 2.181210 3.471907 29 H 3.605395 3.376248 4.724074 5.888140 5.828335 30 H 1.090945 2.141258 3.501567 3.899867 3.470164 6 7 8 9 10 6 C 0.000000 7 H 2.721675 0.000000 8 H 2.182330 2.545598 0.000000 9 H 1.110179 3.784017 2.592648 0.000000 10 C 3.759796 4.335785 5.292814 4.298162 0.000000 11 C 5.122682 5.216739 6.381132 5.693176 1.494129 12 C 5.526265 5.928182 6.568214 5.889583 2.393581 13 C 5.383568 6.472726 6.610566 5.452549 2.789116 14 C 4.153587 5.754711 5.659804 4.078637 2.382141 15 C 4.069110 5.351466 5.847357 4.270133 1.388048 16 H 5.402099 4.920785 6.391092 6.125766 2.187960 17 H 5.307218 5.468193 5.995483 5.716406 2.789198 18 H 5.777848 6.903143 6.731112 5.741425 3.699580 19 H 3.410450 5.084135 4.682999 3.298150 2.622159 20 H 1.108568 2.672683 2.448256 1.769794 4.455565 21 H 2.176979 3.088265 1.770372 2.435664 4.180615 22 H 3.474503 1.769675 2.482413 4.326658 4.730115 23 H 3.703071 3.066549 3.913075 4.443586 2.859057 24 H 4.668268 6.605381 6.246373 4.349126 3.358399 25 H 6.234081 7.401865 7.619168 6.254613 3.388278 26 H 6.625363 6.887675 7.618218 6.989200 3.342339 27 H 5.925726 6.093024 7.355986 6.457981 2.174431 28 H 3.860010 2.393935 4.328403 4.857148 2.914026 29 H 5.000960 6.267513 6.876799 5.157727 2.168627 30 H 2.183655 4.038115 4.330398 2.436663 2.574909 11 12 13 14 15 11 C 0.000000 12 C 1.578439 0.000000 13 C 2.678889 1.556108 0.000000 14 C 3.107179 2.652576 1.575667 0.000000 15 C 2.339082 2.699160 2.309500 1.491283 0.000000 16 H 1.100231 2.216183 3.584923 4.055627 3.326462 17 H 2.180786 1.105577 2.171583 3.077527 3.350124 18 H 3.573864 2.178205 1.103044 2.190838 3.289777 19 H 3.513142 3.033245 2.220563 1.103899 2.192222 20 H 5.833442 6.433615 6.365722 5.107134 4.816535 21 H 5.148080 5.038279 4.985539 4.183551 4.636284 22 H 5.328269 5.631270 6.242569 5.803946 5.763261 23 H 3.110179 3.250511 4.054118 3.991367 3.949202 24 H 4.096641 3.583008 2.224580 1.098604 2.196830 25 H 3.116699 2.180855 1.105721 2.186350 2.649911 26 H 2.187829 1.103467 2.174877 3.553717 3.576646 27 H 1.104568 2.217028 3.107804 3.606621 2.626671 28 H 3.213379 4.092235 5.069843 4.856809 4.253869 29 H 2.714660 3.160065 2.719797 2.203406 1.082776 30 H 4.064000 4.703419 4.412716 3.065672 2.435114 16 17 18 19 20 16 H 0.000000 17 H 2.399030 0.000000 18 H 4.329687 2.360763 0.000000 19 H 4.266054 3.064580 2.469565 0.000000 20 H 6.035051 6.253197 6.832010 4.457344 0.000000 21 H 5.291010 4.434409 5.003697 3.142065 3.085729 22 H 4.944281 4.883046 6.418924 4.984727 3.847317 23 H 2.826107 2.524367 4.323815 3.429601 4.474601 24 H 5.097324 4.062978 2.612647 1.773801 5.580967 25 H 4.102801 3.046717 1.771193 3.095619 7.163721 26 H 2.629592 1.774327 2.608551 4.044166 7.518622 27 H 1.773155 3.075196 4.099987 4.252590 6.559910 28 H 2.645221 3.711467 5.626151 4.503441 4.251221 29 H 3.757215 4.033030 3.769053 3.127670 5.648235 30 H 4.654298 4.937948 5.132352 2.926330 2.610641 21 22 23 24 25 21 H 0.000000 22 H 2.551845 0.000000 23 H 2.794599 2.401267 0.000000 24 H 4.827359 6.707446 5.035467 0.000000 25 H 6.031649 7.285319 5.063519 2.447570 0.000000 26 H 6.075492 6.521723 4.121034 4.344914 2.369257 27 H 6.168077 6.359370 4.199040 4.432115 3.160531 28 H 3.824740 2.631922 1.771364 5.900980 5.910801 29 H 5.711422 6.779018 4.915442 2.550662 2.606657 30 H 3.783361 4.972739 4.188089 3.485357 4.967837 26 27 28 29 30 26 H 0.000000 27 H 2.424036 0.000000 28 H 4.881198 4.084274 0.000000 29 H 3.787230 2.541016 5.058777 0.000000 30 H 5.731023 4.545096 4.104023 3.109146 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276229 0.6449034 0.5740504 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5826168680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000089 0.000369 0.000022 Rot= 1.000000 -0.000069 -0.000037 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744755017593E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.50D-06 Max=3.73D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.43D-07 Max=5.03D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.28D-08 Max=7.25D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.36D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=1.68D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786354 -0.001832274 0.001684920 2 6 -0.000223223 -0.002358118 0.000660032 3 6 -0.001566773 -0.001366272 0.000438150 4 6 -0.001116129 0.001256595 0.000559099 5 6 0.001733463 0.001335995 -0.000307354 6 6 0.003056898 0.001395483 -0.000836356 7 1 -0.000107061 0.000259556 0.000072563 8 1 0.000177519 0.000257630 -0.000068821 9 1 0.000622080 0.000081707 -0.000180209 10 6 -0.000245155 -0.001436818 -0.000362452 11 6 0.001722202 0.000518632 0.000094974 12 6 0.001397021 0.000971329 0.000125465 13 6 0.000275988 0.001193185 0.000905298 14 6 -0.003042630 -0.001116965 -0.001819065 15 6 -0.003059679 0.000302049 -0.001202645 16 1 0.000297685 -0.000025260 0.000037596 17 1 0.000130697 0.000068604 0.000004936 18 1 0.000276612 0.000134316 0.000079953 19 1 -0.000194647 -0.000377324 -0.000248347 20 1 0.000134525 0.000439646 -0.000179435 21 1 0.000203763 -0.000034461 -0.000020138 22 1 -0.000229387 0.000123278 0.000088046 23 1 -0.000164505 -0.000184099 0.000037430 24 1 -0.000492511 -0.000006116 -0.000228867 25 1 -0.000097939 0.000226794 0.000325593 26 1 0.000142843 0.000132509 -0.000009882 27 1 0.000133188 0.000199871 0.000025282 28 1 -0.000247503 -0.000128315 0.000034454 29 1 -0.000347170 0.000254024 -0.000053113 30 1 0.000043476 -0.000285181 0.000342892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059679 RMS 0.000914997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 26 Maximum DWI gradient std dev = 0.003926438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 3.92388 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206716 -0.887388 -0.822151 2 6 0 0.548202 0.272275 -0.565576 3 6 0 1.213329 1.444063 0.100874 4 6 0 2.688659 1.157924 0.443328 5 6 0 2.872444 -0.284275 0.936992 6 6 0 2.504442 -1.263210 -0.187698 7 1 0 3.316229 1.321355 -0.454284 8 1 0 3.910927 -0.452399 1.270891 9 1 0 2.422615 -2.293038 0.218486 10 6 0 -0.862427 0.256379 -0.912053 11 6 0 -1.886261 1.326208 -0.710902 12 6 0 -2.478957 0.961397 0.705933 13 6 0 -2.699517 -0.545539 1.026388 14 6 0 -1.603762 -1.533603 0.472921 15 6 0 -1.506555 -0.972436 -0.905169 16 1 0 -1.475238 2.346736 -0.703009 17 1 0 -1.794392 1.378618 1.467224 18 1 0 -2.760795 -0.670485 2.120649 19 1 0 -0.674773 -1.456788 1.064249 20 1 0 3.310657 -1.301324 -0.947721 21 1 0 2.227309 -0.464051 1.818214 22 1 0 3.044796 1.873630 1.204913 23 1 0 0.657337 1.709596 1.022129 24 1 0 -1.941837 -2.577348 0.530208 25 1 0 -3.677895 -0.858050 0.616932 26 1 0 -3.442194 1.487896 0.818446 27 1 0 -2.683407 1.303851 -1.475126 28 1 0 1.148624 2.329160 -0.563053 29 1 0 -2.316094 -1.204295 -1.585922 30 1 0 0.772028 -1.660955 -1.456744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358047 0.000000 3 C 2.507525 1.503209 0.000000 4 C 2.825047 2.526622 1.541347 0.000000 5 C 2.496594 2.823041 2.537500 1.535388 0.000000 6 C 1.492604 2.515429 3.013234 2.508789 1.535796 7 H 3.076348 2.962251 2.178405 1.107367 2.170401 8 H 3.447143 3.899447 3.498935 2.184477 1.103722 9 H 2.130068 3.272463 3.929647 3.468497 2.180304 10 C 2.365934 1.452643 2.597186 3.906412 4.202444 11 C 3.805114 2.656784 3.206295 4.721278 5.287200 12 C 4.397413 3.354894 3.772537 5.178016 5.499326 13 C 4.335045 3.708213 4.486140 5.681038 5.578799 14 C 3.161265 2.995099 4.115934 5.066564 4.670396 15 C 2.715873 2.426243 3.774832 4.894558 4.800287 16 H 4.203169 2.901134 2.947785 4.479442 5.339865 17 H 4.402576 3.293025 3.304176 4.603783 4.982541 18 H 4.944518 4.365095 4.934010 5.987740 5.769192 19 H 2.724468 2.672388 3.592764 4.305222 3.738146 20 H 2.147947 3.202094 3.610469 2.893060 2.185992 21 H 2.862229 3.007331 2.760130 2.175766 1.106829 22 H 3.887254 3.454266 2.181216 1.104120 2.181293 23 H 3.232261 2.144437 1.108307 2.183031 2.981521 24 H 3.820763 3.939719 5.129439 5.949899 5.347987 25 H 5.092274 4.531650 5.430480 6.680367 6.583206 26 H 5.472285 4.395055 4.710703 6.151176 6.559672 27 H 4.512313 3.512083 4.205709 5.706213 6.261625 28 H 3.227489 2.142729 1.108324 2.180895 3.471560 29 H 3.618559 3.380170 4.723971 5.894530 5.842299 30 H 1.090903 2.140481 3.501722 3.902542 3.469434 6 7 8 9 10 6 C 0.000000 7 H 2.722140 0.000000 8 H 2.182452 2.544818 0.000000 9 H 1.110057 3.783517 2.590479 0.000000 10 C 3.764260 4.336462 5.296464 4.309194 0.000000 11 C 5.124169 5.208818 6.379525 5.703430 1.494400 12 C 5.530075 5.921137 6.568761 5.903758 2.393344 13 C 5.391683 6.470463 6.615620 5.471991 2.788462 14 C 4.169756 5.763403 5.676051 4.105263 2.381547 15 C 4.085023 5.359480 5.861296 4.294760 1.387421 16 H 5.397695 4.906264 6.382963 6.129430 2.188339 17 H 5.310179 5.460213 5.995151 5.729184 2.790867 18 H 5.779490 6.894050 6.729155 5.754879 3.695964 19 H 3.422317 5.094323 4.698952 3.317897 2.622198 20 H 1.108634 2.668699 2.450150 1.769789 4.454475 21 H 2.176957 3.088312 1.770386 2.437717 4.185672 22 H 3.474351 1.769638 2.482931 4.326808 4.729000 23 H 3.703114 3.065980 3.914327 4.447822 2.857023 24 H 4.691668 6.619394 6.270476 4.384797 3.357864 25 H 6.247630 7.403721 7.627742 6.279663 3.392139 26 H 6.628982 6.879235 7.618258 7.003671 3.341625 27 H 5.929676 6.085891 7.355969 6.471275 2.174906 28 H 3.858012 2.392909 4.327902 4.857836 2.909046 29 H 5.019568 6.275554 6.892207 5.186194 2.168136 30 H 2.184019 4.046241 4.330507 2.435234 2.577655 11 12 13 14 15 11 C 0.000000 12 C 1.578543 0.000000 13 C 2.680112 1.556340 0.000000 14 C 3.108016 2.654296 1.575841 0.000000 15 C 2.337880 2.698319 2.310045 1.491137 0.000000 16 H 1.100218 2.216243 3.585377 4.056644 3.325471 17 H 2.180693 1.105562 2.171629 3.083182 3.352395 18 H 3.573412 2.178048 1.103074 2.190595 3.289356 19 H 3.516238 3.038270 2.220674 1.103897 2.192045 20 H 5.828204 6.432271 6.371068 5.120907 4.828614 21 H 5.150041 5.041629 4.990716 4.198912 4.649410 22 H 5.318396 5.620765 6.235494 5.809831 5.767784 23 H 3.101657 3.239772 4.044023 3.991558 3.948443 24 H 4.096486 3.583587 2.224527 1.098626 2.196706 25 H 3.121551 2.180771 1.105686 2.186124 2.654165 26 H 2.187688 1.103488 2.174780 3.553686 3.573623 27 H 1.104527 2.217227 3.110961 3.607169 2.625132 28 H 3.199734 4.079271 5.059487 4.854875 4.250595 29 H 2.711801 3.157427 2.721238 2.203337 1.082837 30 H 4.067668 4.703489 4.411544 3.063365 2.443406 16 17 18 19 20 16 H 0.000000 17 H 2.397712 0.000000 18 H 4.327738 2.357906 0.000000 19 H 4.269747 3.074973 2.466929 0.000000 20 H 6.022708 6.251046 6.831938 4.467197 0.000000 21 H 5.288284 4.437646 5.001526 3.158492 3.086270 22 H 4.928965 4.871507 6.404371 4.994663 3.845107 23 H 2.816012 2.513688 4.307569 3.435444 4.470576 24 H 5.097563 4.068097 2.614636 1.773783 5.603678 25 H 4.106653 3.045204 1.771276 3.094724 7.175269 26 H 2.630846 1.774291 2.611253 4.048481 7.516654 27 H 1.772977 3.074632 4.102876 4.254899 6.556973 28 H 2.627651 3.699581 5.611032 4.506250 4.242967 29 H 3.754517 4.033028 3.771124 3.127473 5.663659 30 H 4.656169 4.937115 5.124413 2.913816 2.614015 21 22 23 24 25 21 H 0.000000 22 H 2.551308 0.000000 23 H 2.797017 2.400058 0.000000 24 H 4.848377 6.718105 5.037418 0.000000 25 H 6.039019 7.280273 5.054822 2.444873 0.000000 26 H 6.078890 6.509930 4.110571 4.342852 2.366353 27 H 6.171443 6.349769 4.190642 4.431140 3.168522 28 H 3.825706 2.632238 1.771447 5.900847 5.903047 29 H 5.725261 6.782442 4.912635 2.550166 2.612844 30 H 3.778330 4.974252 4.185520 3.486089 4.974596 26 27 28 29 30 26 H 0.000000 27 H 2.422830 0.000000 28 H 4.867431 4.070332 0.000000 29 H 3.781135 2.537320 5.053300 0.000000 30 H 5.731616 4.553070 4.106279 3.124375 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276521 0.6443023 0.5734916 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5243169063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000090 0.000369 0.000014 Rot= 1.000000 -0.000071 -0.000036 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739618275836E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.48D-06 Max=3.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.36D-07 Max=4.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.19D-08 Max=7.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.67D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740096 -0.001777227 0.001646834 2 6 -0.000226059 -0.002278326 0.000673424 3 6 -0.001527225 -0.001317320 0.000440874 4 6 -0.001099248 0.001229880 0.000529332 5 6 0.001688750 0.001316090 -0.000340475 6 6 0.002905262 0.001362216 -0.000818317 7 1 -0.000107739 0.000254691 0.000069304 8 1 0.000173600 0.000252111 -0.000075812 9 1 0.000596523 0.000085733 -0.000174651 10 6 -0.000224489 -0.001403813 -0.000316206 11 6 0.001694625 0.000480638 0.000098045 12 6 0.001416240 0.000945276 0.000140601 13 6 0.000246684 0.001165600 0.000826015 14 6 -0.003003699 -0.001082324 -0.001755128 15 6 -0.002882484 0.000255865 -0.001158865 16 1 0.000289044 -0.000026626 0.000033278 17 1 0.000136825 0.000060567 0.000005329 18 1 0.000259841 0.000125852 0.000070613 19 1 -0.000199497 -0.000369504 -0.000236711 20 1 0.000119463 0.000422277 -0.000174390 21 1 0.000204041 -0.000031269 -0.000020091 22 1 -0.000223382 0.000118249 0.000085148 23 1 -0.000158615 -0.000177844 0.000038399 24 1 -0.000485879 -0.000001321 -0.000222031 25 1 -0.000092866 0.000226564 0.000305354 26 1 0.000147431 0.000134066 -0.000003257 27 1 0.000131152 0.000188835 0.000026190 28 1 -0.000241652 -0.000124555 0.000034665 29 1 -0.000321024 0.000238979 -0.000057341 30 1 0.000044283 -0.000273359 0.000329870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003699 RMS 0.000885955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.004017600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.10226 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208695 -0.892268 -0.817563 2 6 0 0.547574 0.265943 -0.563658 3 6 0 1.209061 1.440408 0.102126 4 6 0 2.685584 1.161361 0.444779 5 6 0 2.877151 -0.280590 0.935989 6 6 0 2.512441 -1.259360 -0.189946 7 1 0 3.312755 1.329869 -0.452175 8 1 0 3.916895 -0.444075 1.268271 9 1 0 2.442201 -2.291120 0.213161 10 6 0 -0.862999 0.252486 -0.912889 11 6 0 -1.881527 1.327513 -0.710619 12 6 0 -2.474933 0.964031 0.706354 13 6 0 -2.698849 -0.542254 1.028609 14 6 0 -1.612179 -1.536602 0.468028 15 6 0 -1.514459 -0.971796 -0.908379 16 1 0 -1.465583 2.346025 -0.701947 17 1 0 -1.789687 1.380528 1.467411 18 1 0 -2.752391 -0.666369 2.123399 19 1 0 -0.680898 -1.469042 1.056867 20 1 0 3.315226 -1.287419 -0.954122 21 1 0 2.234039 -0.465108 1.817706 22 1 0 3.037453 1.877671 1.207830 23 1 0 0.652055 1.703742 1.023476 24 1 0 -1.958200 -2.577900 0.522832 25 1 0 -3.681590 -0.850615 0.626616 26 1 0 -3.437199 1.492436 0.818447 27 1 0 -2.679206 1.310017 -1.474355 28 1 0 1.140577 2.325131 -0.561941 29 1 0 -2.326839 -1.196614 -1.588198 30 1 0 0.773257 -1.670250 -1.446138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357572 0.000000 3 C 2.507430 1.503396 0.000000 4 C 2.827031 2.527806 1.541233 0.000000 5 C 2.496565 2.823927 2.537654 1.535321 0.000000 6 C 1.492787 2.515335 3.012117 2.508534 1.535816 7 H 3.081959 2.964893 2.178301 1.107368 2.170329 8 H 3.447597 3.900309 3.499077 2.184420 1.103724 9 H 2.130895 3.275916 3.931573 3.468791 2.180342 10 C 2.368853 1.453224 2.595158 3.906630 4.206096 11 C 3.806355 2.655007 3.197660 4.713921 5.286051 12 C 4.397418 3.351986 3.763487 5.170909 5.499693 13 C 4.335870 3.705100 4.478960 5.677613 5.582905 14 C 3.166266 2.996344 4.117750 5.074477 4.685151 15 C 2.725829 2.429570 3.775899 4.901200 4.813076 16 H 4.201390 2.898046 2.936051 4.466610 5.333037 17 H 4.401932 3.290947 3.295464 4.595853 4.982078 18 H 4.938673 4.356519 4.921093 5.977453 5.766326 19 H 2.723365 2.673091 3.598385 4.315887 3.753231 20 H 2.147619 3.197701 3.604530 2.889619 2.185894 21 H 2.859797 3.008237 2.761302 2.175827 1.106827 22 H 3.888333 3.454755 2.181009 1.104154 2.181212 23 H 3.230873 2.144103 1.108371 2.182729 2.982663 24 H 3.829783 3.942944 5.133745 5.962625 5.369260 25 H 5.099243 4.533132 5.426080 6.679972 6.590730 26 H 5.472447 4.392370 4.701442 6.143103 6.559608 27 H 4.516328 3.511634 4.197727 5.699662 6.262020 28 H 3.228257 2.142875 1.108337 2.180572 3.471206 29 H 3.631323 3.383934 4.723735 5.900630 5.855949 30 H 1.090857 2.139754 3.501891 3.905200 3.468725 6 7 8 9 10 6 C 0.000000 7 H 2.722751 0.000000 8 H 2.182562 2.543973 0.000000 9 H 1.109936 3.783133 2.588350 0.000000 10 C 3.768543 4.337042 5.300004 4.319984 0.000000 11 C 5.125423 5.200708 6.377792 5.713361 1.494656 12 C 5.533599 5.913828 6.569169 5.917554 2.393027 13 C 5.399691 6.468149 6.620812 5.491255 2.787718 14 C 4.185962 5.772210 5.692509 4.131858 2.380974 15 C 4.100581 5.367288 5.875024 4.318984 1.386826 16 H 5.393109 4.891572 6.374754 6.132806 2.188724 17 H 5.312640 5.451815 5.994491 5.741343 2.792321 18 H 5.781147 6.885096 6.727558 5.768242 3.692309 19 H 3.434520 5.104936 4.715395 3.337874 2.622357 20 H 1.108701 2.664987 2.451992 1.769785 4.453153 21 H 2.176927 3.088354 1.770403 2.439716 4.190792 22 H 3.474244 1.769602 2.483460 4.326951 4.727812 23 H 3.703161 3.065396 3.915638 4.451983 2.855003 24 H 4.715213 6.633571 6.294889 4.420596 3.357357 25 H 6.260979 7.405347 7.636359 6.304507 3.395786 26 H 6.632303 6.870428 7.618078 7.017763 3.340884 27 H 5.933347 6.078556 7.355772 6.484189 2.175368 28 H 3.856030 2.391851 4.327369 4.858475 2.904021 29 H 5.037626 6.283207 6.907239 5.214075 2.167663 30 H 2.184401 4.054346 4.330587 2.433953 2.580426 11 12 13 14 15 11 C 0.000000 12 C 1.578627 0.000000 13 C 2.681224 1.556561 0.000000 14 C 3.108845 2.655995 1.576018 0.000000 15 C 2.336808 2.697647 2.310673 1.490990 0.000000 16 H 1.100205 2.216305 3.585795 4.057724 3.324596 17 H 2.180610 1.105549 2.171684 3.088677 3.354632 18 H 3.572903 2.177890 1.103104 2.190352 3.288988 19 H 3.519409 3.043232 2.220779 1.103893 2.191864 20 H 5.822663 6.430564 6.376174 5.134581 4.840204 21 H 5.152068 5.044993 4.996200 4.214632 4.662565 22 H 5.308435 5.610046 6.228429 5.815810 5.772149 23 H 3.093165 3.228900 4.033991 3.991880 3.947702 24 H 4.096283 3.584128 2.224461 1.098652 2.196552 25 H 3.126127 2.180670 1.105651 2.185907 2.658449 26 H 2.187546 1.103509 2.174693 3.553669 3.570896 27 H 1.104487 2.217414 3.113860 3.607581 2.623669 28 H 3.185978 4.066089 5.049054 4.852987 4.247230 29 H 2.709182 3.155200 2.722913 2.203269 1.082894 30 H 4.071296 4.703552 4.410473 3.061405 2.451667 16 17 18 19 20 16 H 0.000000 17 H 2.396527 0.000000 18 H 4.325850 2.355188 0.000000 19 H 4.273628 3.085127 2.464317 0.000000 20 H 6.010129 6.248353 6.831751 4.477285 0.000000 21 H 5.285672 4.440659 4.999844 3.175471 3.086777 22 H 4.913649 4.859611 6.390048 5.004939 3.843044 23 H 2.806066 2.502729 4.291563 3.441574 4.466589 24 H 5.097823 4.073055 2.616583 1.773770 5.626345 25 H 4.110265 3.043720 1.771360 3.093819 7.186444 26 H 2.632011 1.774253 2.613867 4.052701 7.514309 27 H 1.772796 3.074118 4.105520 4.257169 6.553666 28 H 2.610002 3.687410 5.596010 4.509330 4.234787 29 H 3.751999 4.033229 3.773355 3.127252 5.678310 30 H 4.657971 4.936061 5.116598 2.901739 2.617297 21 22 23 24 25 21 H 0.000000 22 H 2.550693 0.000000 23 H 2.799533 2.398825 0.000000 24 H 4.869852 6.728884 5.039497 0.000000 25 H 6.046650 7.275087 5.046060 2.442203 0.000000 26 H 6.082223 6.497780 4.099840 4.340790 2.363560 27 H 6.174845 6.340074 4.182282 4.429956 3.176033 28 H 3.826724 2.632575 1.771533 5.900751 5.895026 29 H 5.739067 6.785619 4.909859 2.549567 2.619249 30 H 3.773451 4.975728 4.183002 3.487339 4.981343 26 27 28 29 30 26 H 0.000000 27 H 2.421729 0.000000 28 H 4.853338 4.056316 0.000000 29 H 3.775689 2.533836 5.047660 0.000000 30 H 5.732266 4.560953 4.108503 3.139285 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7277030 0.6437280 0.5729418 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4684816368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000090 0.000370 0.000006 Rot= 1.000000 -0.000071 -0.000036 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734649924444E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.45D-06 Max=3.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.30D-07 Max=4.64D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=8.11D-08 Max=7.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699295 -0.001717947 0.001605481 2 6 -0.000227018 -0.002197331 0.000682891 3 6 -0.001484071 -0.001269463 0.000444353 4 6 -0.001077338 0.001200082 0.000499017 5 6 0.001645211 0.001294174 -0.000368726 6 6 0.002757730 0.001327130 -0.000797281 7 1 -0.000108070 0.000249034 0.000065800 8 1 0.000169619 0.000246306 -0.000081986 9 1 0.000570606 0.000089199 -0.000168702 10 6 -0.000205469 -0.001369181 -0.000274861 11 6 0.001660598 0.000442486 0.000098451 12 6 0.001429401 0.000915540 0.000153773 13 6 0.000215780 0.001134369 0.000750235 14 6 -0.002957823 -0.001044579 -0.001689911 15 6 -0.002717541 0.000216355 -0.001114313 16 1 0.000279677 -0.000027836 0.000028918 17 1 0.000142382 0.000052392 0.000005443 18 1 0.000242986 0.000117417 0.000061885 19 1 -0.000203326 -0.000360381 -0.000225402 20 1 0.000105497 0.000404390 -0.000168850 21 1 0.000204004 -0.000027991 -0.000019877 22 1 -0.000216639 0.000113261 0.000081854 23 1 -0.000152368 -0.000171895 0.000039524 24 1 -0.000477576 0.000003322 -0.000214811 25 1 -0.000088059 0.000225390 0.000285474 26 1 0.000151457 0.000135067 0.000003191 27 1 0.000128471 0.000177753 0.000026851 28 1 -0.000235444 -0.000120678 0.000035204 29 1 -0.000297096 0.000225097 -0.000060523 30 1 0.000045123 -0.000261478 0.000316898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957823 RMS 0.000856766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 13 Maximum DWI gradient std dev = 0.004112646 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.28065 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210630 -0.897145 -0.812938 2 6 0 0.546923 0.259626 -0.561649 3 6 0 1.204773 1.436762 0.103433 4 6 0 2.682471 1.164830 0.446192 5 6 0 2.881899 -0.276843 0.934874 6 6 0 2.520297 -1.255479 -0.192207 7 1 0 3.309156 1.338478 -0.450122 8 1 0 3.922942 -0.435665 1.265358 9 1 0 2.461586 -2.289015 0.207856 10 6 0 -0.863537 0.248558 -0.913641 11 6 0 -1.876734 1.328754 -0.710329 12 6 0 -2.470737 0.966667 0.706826 13 6 0 -2.698252 -0.538948 1.030693 14 6 0 -1.620751 -1.539591 0.463154 15 6 0 -1.522176 -0.971241 -0.911572 16 1 0 -1.455926 2.345245 -0.701000 17 1 0 -1.784632 1.382223 1.467606 18 1 0 -2.744273 -0.662396 2.125930 19 1 0 -0.687346 -1.481396 1.049614 20 1 0 3.319480 -1.273642 -0.960546 21 1 0 2.240996 -0.466091 1.817195 22 1 0 3.030096 1.881683 1.210728 23 1 0 0.646809 1.697882 1.024912 24 1 0 -1.974837 -2.578333 0.515452 25 1 0 -3.685244 -0.842967 0.635968 26 1 0 -3.431903 1.497165 0.818668 27 1 0 -2.674956 1.316016 -1.473533 28 1 0 1.132466 2.321099 -0.560768 29 1 0 -2.337149 -1.189120 -1.590633 30 1 0 0.774566 -1.679450 -1.435599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357119 0.000000 3 C 2.507368 1.503579 0.000000 4 C 2.829040 2.528973 1.541111 0.000000 5 C 2.496549 2.824799 2.537812 1.535254 0.000000 6 C 1.492963 2.515201 3.011008 2.508336 1.535836 7 H 3.087630 2.967539 2.178190 1.107369 2.170259 8 H 3.448030 3.901139 3.499214 2.184350 1.103728 9 H 2.131715 3.279274 3.933433 3.469097 2.180379 10 C 2.371697 1.453760 2.593101 3.906772 4.209672 11 C 3.807489 2.653159 3.188974 4.706459 5.284810 12 C 4.397265 3.348912 3.754257 5.163599 5.499912 13 C 4.336662 3.701950 4.471783 5.674212 5.587124 14 C 3.171414 2.997701 4.119667 5.082509 4.700096 15 C 2.735590 2.432828 3.776899 4.907686 4.825705 16 H 4.199541 2.894932 2.924341 4.453736 5.326176 17 H 4.400908 3.288503 3.286408 4.587543 4.981245 18 H 4.932880 4.348008 4.908352 5.967396 5.763772 19 H 2.722639 2.674089 3.604306 4.326927 3.768769 20 H 2.147274 3.193290 3.598657 2.886320 2.185796 21 H 2.857457 3.009227 2.762533 2.175880 1.106825 22 H 3.889417 3.455219 2.180794 1.104190 2.181122 23 H 3.229513 2.143767 1.108436 2.182426 2.983836 24 H 3.839039 3.946319 5.138158 5.975499 5.390793 25 H 5.106060 4.534450 5.421533 6.679450 6.598273 26 H 5.472474 4.389514 4.691904 6.134717 6.559321 27 H 4.520204 3.511125 4.189713 5.692998 6.262288 28 H 3.229055 2.143019 1.108352 2.180239 3.470845 29 H 3.643733 3.387557 4.723381 5.906464 5.869317 30 H 1.090807 2.139071 3.502067 3.907834 3.468040 6 7 8 9 10 6 C 0.000000 7 H 2.723496 0.000000 8 H 2.182659 2.543067 0.000000 9 H 1.109817 3.782858 2.586267 0.000000 10 C 3.772655 4.337527 5.303449 4.330527 0.000000 11 C 5.126460 5.192422 6.375950 5.722965 1.494900 12 C 5.536841 5.906262 6.569446 5.930956 2.392631 13 C 5.407601 6.465794 6.626155 5.510328 2.786894 14 C 4.202201 5.781119 5.709177 4.158399 2.380423 15 C 4.115807 5.374896 5.888563 4.342811 1.386261 16 H 5.388361 4.876733 6.366494 6.135901 2.189118 17 H 5.314589 5.443001 5.993497 5.752853 2.793555 18 H 5.782836 6.876302 6.726346 5.781510 3.688630 19 H 3.447047 5.115948 4.732320 3.358061 2.622624 20 H 1.108769 2.661543 2.453777 1.769781 4.451620 21 H 2.176887 3.088391 1.770421 2.441656 4.195987 22 H 3.474177 1.769567 2.484001 4.327086 4.726565 23 H 3.703199 3.064798 3.917000 4.456046 2.853011 24 H 4.738877 6.647881 6.319587 4.456475 3.356875 25 H 6.274136 7.406748 7.645032 6.329127 3.399227 26 H 6.635329 6.861259 7.617683 7.031461 3.340122 27 H 5.936753 6.071035 7.355417 6.496720 2.175818 28 H 3.854066 2.390767 4.326805 4.859063 2.898960 29 H 5.055173 6.290490 6.921930 5.241391 2.167203 30 H 2.184801 4.062413 4.330640 2.432807 2.583221 11 12 13 14 15 11 C 0.000000 12 C 1.578693 0.000000 13 C 2.682230 1.556769 0.000000 14 C 3.109661 2.657664 1.576196 0.000000 15 C 2.335848 2.697122 2.311369 1.490843 0.000000 16 H 1.100191 2.216369 3.586182 4.058863 3.323824 17 H 2.180537 1.105538 2.171749 3.093990 3.356809 18 H 3.572347 2.177734 1.103132 2.190113 3.288666 19 H 3.522639 3.048114 2.220880 1.103887 2.191678 20 H 5.816847 6.428509 6.381058 5.148158 4.851338 21 H 5.154177 5.048380 5.002006 4.230711 4.675769 22 H 5.298412 5.599138 6.221402 5.821886 5.776376 23 H 3.084734 3.217910 4.024037 3.992321 3.946985 24 H 4.096034 3.584629 2.224386 1.098680 2.196371 25 H 3.130430 2.180555 1.105617 2.185700 2.662742 26 H 2.187406 1.103529 2.174616 3.553666 3.568447 27 H 1.104447 2.217592 3.116502 3.607852 2.622260 28 H 3.172128 4.052696 5.038553 4.851138 4.243783 29 H 2.706770 3.153344 2.724788 2.203202 1.082947 30 H 4.074885 4.703605 4.409513 3.059798 2.459916 16 17 18 19 20 16 H 0.000000 17 H 2.395477 0.000000 18 H 4.324034 2.352608 0.000000 19 H 4.277680 3.095007 2.461740 0.000000 20 H 5.997351 6.245118 6.831475 4.487601 0.000000 21 H 5.283195 4.443439 4.998675 3.192994 3.087250 22 H 4.898366 4.847376 6.375992 5.015540 3.841126 23 H 2.796309 2.491489 4.275814 3.447955 4.462642 24 H 5.098102 4.077840 2.618489 1.773763 5.648946 25 H 4.113640 3.042272 1.771445 3.092909 7.197256 26 H 2.633081 1.774214 2.616385 4.056816 7.511601 27 H 1.772612 3.073656 4.107926 4.259387 6.550019 28 H 2.592300 3.674948 5.581101 4.512651 4.226703 29 H 3.749631 4.033597 3.775715 3.127008 5.692240 30 H 4.659710 4.934767 5.108924 2.890103 2.620486 21 22 23 24 25 21 H 0.000000 22 H 2.550005 0.000000 23 H 2.802129 2.397576 0.000000 24 H 4.891764 6.739771 5.041686 0.000000 25 H 6.054556 7.269791 5.037248 2.439572 0.000000 26 H 6.085491 6.485291 4.088852 4.338740 2.360884 27 H 6.178299 6.330313 4.173987 4.428565 3.183062 28 H 3.827790 2.632924 1.771622 5.900679 5.886749 29 H 5.752866 6.788576 4.907123 2.548878 2.625821 30 H 3.768731 4.977161 4.180527 3.489099 4.988085 26 27 28 29 30 26 H 0.000000 27 H 2.420738 0.000000 28 H 4.838922 4.042251 0.000000 29 H 3.770854 2.530520 5.041873 0.000000 30 H 5.732972 4.568747 4.110695 3.153922 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7277816 0.6431764 0.5723991 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4149054457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000090 0.000370 -0.000002 Rot= 1.000000 -0.000072 -0.000036 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729851094018E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.42D-06 Max=3.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.25D-07 Max=4.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=8.04D-08 Max=6.96D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.64D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662936 -0.001655373 0.001561302 2 6 -0.000226304 -0.002115351 0.000688654 3 6 -0.001437863 -0.001222676 0.000448442 4 6 -0.001051025 0.001167618 0.000468179 5 6 0.001602561 0.001270412 -0.000392575 6 6 0.002614161 0.001290244 -0.000773599 7 1 -0.000108082 0.000242675 0.000062074 8 1 0.000165566 0.000240242 -0.000087406 9 1 0.000544489 0.000092090 -0.000162419 10 6 -0.000187894 -0.001332830 -0.000237825 11 6 0.001620750 0.000404505 0.000096740 12 6 0.001436516 0.000882804 0.000165171 13 6 0.000183694 0.001100222 0.000677992 14 6 -0.002905598 -0.001004177 -0.001623832 15 6 -0.002562713 0.000182539 -0.001069300 16 1 0.000269675 -0.000028873 0.000024567 17 1 0.000147288 0.000044189 0.000005323 18 1 0.000226152 0.000109084 0.000053756 19 1 -0.000206208 -0.000350161 -0.000214375 20 1 0.000092565 0.000386122 -0.000162905 21 1 0.000203646 -0.000024650 -0.000019525 22 1 -0.000209254 0.000108338 0.000078204 23 1 -0.000145823 -0.000166256 0.000040789 24 1 -0.000467828 0.000007793 -0.000207311 25 1 -0.000083500 0.000223366 0.000266015 26 1 0.000154890 0.000135522 0.000009401 27 1 0.000125217 0.000166670 0.000027294 28 1 -0.000228958 -0.000116687 0.000036056 29 1 -0.000275018 0.000212184 -0.000062836 30 1 0.000045961 -0.000249586 0.000303949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905598 RMS 0.000827398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 13 Maximum DWI gradient std dev = 0.004210783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.45904 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212531 -0.902010 -0.808281 2 6 0 0.546252 0.253327 -0.559555 3 6 0 1.200470 1.433123 0.104802 4 6 0 2.679329 1.168325 0.447563 5 6 0 2.886693 -0.273034 0.933651 6 6 0 2.528014 -1.251571 -0.194475 7 1 0 3.305433 1.347167 -0.448136 8 1 0 3.929071 -0.427170 1.262158 9 1 0 2.480755 -2.286726 0.202581 10 6 0 -0.864042 0.244599 -0.914313 11 6 0 -1.871893 1.329926 -0.710035 12 6 0 -2.466374 0.969296 0.707346 13 6 0 -2.697732 -0.535629 1.032642 14 6 0 -1.629471 -1.542563 0.458302 15 6 0 -1.529723 -0.970761 -0.914748 16 1 0 -1.446285 2.344396 -0.700173 17 1 0 -1.779221 1.383687 1.467804 18 1 0 -2.736455 -0.658572 2.128245 19 1 0 -0.694110 -1.493826 1.042487 20 1 0 3.323430 -1.260012 -0.966981 21 1 0 2.248187 -0.466993 1.816686 22 1 0 3.022744 1.885668 1.213595 23 1 0 0.641609 1.692004 1.026448 24 1 0 -1.991724 -2.578643 0.508075 25 1 0 -3.688863 -0.835116 0.644982 26 1 0 -3.426305 1.502079 0.819118 27 1 0 -2.670671 1.321837 -1.472664 28 1 0 1.124292 2.317067 -0.559516 29 1 0 -2.347056 -1.181793 -1.593214 30 1 0 0.775957 -1.688551 -1.425129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356686 0.000000 3 C 2.507332 1.503759 0.000000 4 C 2.831065 2.530124 1.540982 0.000000 5 C 2.496549 2.825665 2.537973 1.535187 0.000000 6 C 1.493133 2.515032 3.009904 2.508188 1.535856 7 H 3.093338 2.970182 2.178072 1.107370 2.170191 8 H 3.448446 3.901946 3.499347 2.184268 1.103733 9 H 2.132527 3.282533 3.935221 3.469413 2.180413 10 C 2.374470 1.454255 2.591022 3.906847 4.213185 11 C 3.808525 2.651251 3.180255 4.698911 5.283495 12 C 4.396960 3.345678 3.744855 5.156099 5.499993 13 C 4.337440 3.698779 4.464621 5.670851 5.591471 14 C 3.176715 2.999170 4.121679 5.090657 4.715230 15 C 2.745181 2.436026 3.777842 4.914031 4.838195 16 H 4.197636 2.891807 2.912682 4.440848 5.319306 17 H 4.399495 3.285684 3.277007 4.578857 4.980039 18 H 4.927164 4.339584 4.895803 5.957597 5.761552 19 H 2.722291 2.675365 3.610501 4.338326 3.784749 20 H 2.146915 3.188873 3.592861 2.883162 2.185696 21 H 2.855219 3.010309 2.763819 2.175924 1.106824 22 H 3.890502 3.455664 2.180573 1.104228 2.181026 23 H 3.228172 2.143430 1.108502 2.182121 2.985028 24 H 3.848524 3.949836 5.142664 5.988502 5.412568 25 H 5.112740 4.535616 5.416851 6.678818 6.605846 26 H 5.472373 4.386493 4.682098 6.126027 6.558817 27 H 4.523954 3.510566 4.181688 5.686241 6.262448 28 H 3.229880 2.143164 1.108368 2.179898 3.470479 29 H 3.655825 3.391054 4.722921 5.912053 5.882433 30 H 1.090754 2.138427 3.502249 3.910440 3.467382 6 7 8 9 10 6 C 0.000000 7 H 2.724364 0.000000 8 H 2.182745 2.542106 0.000000 9 H 1.109699 3.782684 2.584235 0.000000 10 C 3.776604 4.337914 5.306810 4.340821 0.000000 11 C 5.127291 5.183974 6.374019 5.732240 1.495135 12 C 5.539806 5.898447 6.569601 5.943951 2.392161 13 C 5.415424 6.463405 6.631663 5.529202 2.786002 14 C 4.218469 5.790117 5.726053 4.184870 2.379895 15 C 4.130724 5.382309 5.901936 4.366248 1.385724 16 H 5.383472 4.861771 6.358206 6.138721 2.189523 17 H 5.316017 5.433771 5.992169 5.763689 2.794559 18 H 5.784576 6.867688 6.725541 5.794683 3.684944 19 H 3.459892 5.127333 4.749717 3.378447 2.622988 20 H 1.108838 2.658365 2.455501 1.769778 4.449893 21 H 2.176841 3.088424 1.770441 2.443533 4.201272 22 H 3.474145 1.769533 2.484554 4.327213 4.725273 23 H 3.703217 3.064192 3.918401 4.459990 2.851056 24 H 4.762639 6.662296 6.344548 4.492395 3.356419 25 H 6.287105 7.407931 7.653773 6.353509 3.402470 26 H 6.638063 6.851731 7.617076 7.044751 3.339346 27 H 5.939910 6.063342 7.354922 6.508868 2.176260 28 H 3.852125 2.389663 4.326213 4.859597 2.893869 29 H 5.072243 6.297418 6.936309 5.268161 2.166756 30 H 2.185215 4.070423 4.330672 2.431787 2.586039 11 12 13 14 15 11 C 0.000000 12 C 1.578744 0.000000 13 C 2.683137 1.556966 0.000000 14 C 3.110462 2.659298 1.576377 0.000000 15 C 2.334983 2.696725 2.312123 1.490696 0.000000 16 H 1.100177 2.216437 3.586545 4.060058 3.323141 17 H 2.180473 1.105529 2.171820 3.099106 3.358903 18 H 3.571754 2.177579 1.103160 2.189878 3.288384 19 H 3.525916 3.052902 2.220977 1.103879 2.191487 20 H 5.810781 6.426120 6.385735 5.161637 4.862045 21 H 5.156383 5.051796 5.008148 4.247151 4.689042 22 H 5.288352 5.588062 6.214440 5.828065 5.780483 23 H 3.076388 3.206819 4.014172 3.992871 3.946295 24 H 4.095737 3.585091 2.224303 1.098711 2.196168 25 H 3.134463 2.180429 1.105583 2.185503 2.667029 26 H 2.187268 1.103548 2.174549 3.553680 3.566265 27 H 1.104407 2.217762 3.118889 3.607979 2.620885 28 H 3.158200 4.039098 5.027992 4.849320 4.240259 29 H 2.704536 3.151825 2.726833 2.203134 1.082998 30 H 4.078439 4.703649 4.408671 3.058547 2.468172 16 17 18 19 20 16 H 0.000000 17 H 2.394563 0.000000 18 H 4.322303 2.350171 0.000000 19 H 4.281890 3.104584 2.459206 0.000000 20 H 5.984407 6.241343 6.831132 4.498139 0.000000 21 H 5.280872 4.445981 4.998042 3.211056 3.087690 22 H 4.883151 4.834819 6.362241 5.026456 3.839352 23 H 2.786779 2.479974 4.260338 3.454551 4.458736 24 H 5.098400 4.082438 2.620353 1.773760 5.671458 25 H 4.116781 3.040864 1.771530 3.091999 7.207719 26 H 2.634050 1.774175 2.618801 4.060816 7.508543 27 H 1.772424 3.073249 4.110097 4.261542 6.546060 28 H 2.574568 3.662187 5.566314 4.516183 4.218735 29 H 3.747388 4.034099 3.778181 3.126742 5.705497 30 H 4.661393 4.933218 5.101408 2.878914 2.623578 21 22 23 24 25 21 H 0.000000 22 H 2.549249 0.000000 23 H 2.804788 2.396317 0.000000 24 H 4.914099 6.750757 5.043965 0.000000 25 H 6.062752 7.264410 5.028403 2.436988 0.000000 26 H 6.088698 6.472479 4.077619 4.336711 2.358334 27 H 6.181820 6.320511 4.165787 4.426968 3.189606 28 H 3.828898 2.633277 1.771714 5.900617 5.878225 29 H 5.766682 6.791336 4.904432 2.548111 2.632518 30 H 3.764177 4.978549 4.178090 3.491360 4.994830 26 27 28 29 30 26 H 0.000000 27 H 2.419863 0.000000 28 H 4.824186 4.028159 0.000000 29 H 3.766602 2.527335 5.035951 0.000000 30 H 5.733739 4.576455 4.112857 3.168323 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7278933 0.6426439 0.5718618 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3633928039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000090 0.000370 -0.000009 Rot= 1.000000 -0.000073 -0.000036 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725222903052E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.54D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.40D-06 Max=3.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.20D-07 Max=4.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.99D-08 Max=6.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=1.62D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630176 -0.001590284 0.001514673 2 6 -0.000224157 -0.002032570 0.000690971 3 6 -0.001389095 -0.001176869 0.000453020 4 6 -0.001020876 0.001132861 0.000436836 5 6 0.001560521 0.001244925 -0.000412466 6 6 0.002474415 0.001251570 -0.000747620 7 1 -0.000107798 0.000235689 0.000058141 8 1 0.000161418 0.000233947 -0.000092125 9 1 0.000518292 0.000094396 -0.000155839 10 6 -0.000171474 -0.001294683 -0.000204592 11 6 0.001575687 0.000366949 0.000093380 12 6 0.001437649 0.000847665 0.000174923 13 6 0.000150798 0.001063780 0.000609205 14 6 -0.002847519 -0.000961575 -0.001557195 15 6 -0.002416308 0.000153578 -0.001023967 16 1 0.000259138 -0.000029733 0.000020271 17 1 0.000151478 0.000036047 0.000005006 18 1 0.000209425 0.000100905 0.000046209 19 1 -0.000208185 -0.000339013 -0.000203611 20 1 0.000080616 0.000367585 -0.000156634 21 1 0.000202963 -0.000021260 -0.000019069 22 1 -0.000201312 0.000103498 0.000074241 23 1 -0.000139032 -0.000160919 0.000042167 24 1 -0.000456802 0.000012081 -0.000199606 25 1 -0.000079181 0.000220578 0.000247015 26 1 0.000157718 0.000135443 0.000015328 27 1 0.000121455 0.000155641 0.000027543 28 1 -0.000222261 -0.000112585 0.000037207 29 1 -0.000254520 0.000200061 -0.000064440 30 1 0.000046770 -0.000237705 0.000291026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847519 RMS 0.000797832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.004312684 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.63743 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214406 -0.906857 -0.803596 2 6 0 0.545562 0.247047 -0.557377 3 6 0 1.196158 1.429486 0.106239 4 6 0 2.676166 1.171843 0.448887 5 6 0 2.891540 -0.269162 0.932324 6 6 0 2.535596 -1.247638 -0.196746 7 1 0 3.301587 1.355921 -0.446229 8 1 0 3.935289 -0.418590 1.258672 9 1 0 2.499696 -2.284257 0.197347 10 6 0 -0.864516 0.240610 -0.914913 11 6 0 -1.867014 1.331026 -0.709744 12 6 0 -2.461848 0.971913 0.707915 13 6 0 -2.697297 -0.532299 1.034455 14 6 0 -1.638337 -1.545512 0.453472 15 6 0 -1.537112 -0.970347 -0.917905 16 1 0 -1.436678 2.343479 -0.699474 17 1 0 -1.773453 1.384909 1.467999 18 1 0 -2.728955 -0.654900 2.130351 19 1 0 -0.701185 -1.506309 1.035484 20 1 0 3.327087 -1.246545 -0.973417 21 1 0 2.255619 -0.467806 1.816182 22 1 0 3.015414 1.889627 1.216417 23 1 0 0.636466 1.686094 1.028097 24 1 0 -2.008836 -2.578825 0.500705 25 1 0 -3.692453 -0.827073 0.653650 26 1 0 -3.420405 1.507175 0.819802 27 1 0 -2.666365 1.327472 -1.471751 28 1 0 1.116058 2.313037 -0.558170 29 1 0 -2.356590 -1.174618 -1.595930 30 1 0 0.777437 -1.697550 -1.414730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356271 0.000000 3 C 2.507315 1.503936 0.000000 4 C 2.833099 2.531262 1.540847 0.000000 5 C 2.496568 2.826534 2.538137 1.535120 0.000000 6 C 1.493299 2.514831 3.008801 2.508086 1.535875 7 H 3.099064 2.972815 2.177949 1.107371 2.170125 8 H 3.448849 3.902737 3.499475 2.184175 1.103741 9 H 2.133328 3.285689 3.936927 3.469732 2.180445 10 C 2.377180 1.454714 2.588929 3.906862 4.216646 11 C 3.809472 2.649292 3.171522 4.691295 5.282123 12 C 4.396508 3.342290 3.735290 5.148422 5.499944 13 C 4.338219 3.695598 4.457486 5.667547 5.595960 14 C 3.182176 3.000749 4.123778 5.098918 4.730555 15 C 2.754623 2.439171 3.778734 4.920244 4.850563 16 H 4.195685 2.888684 2.901101 4.427974 5.312450 17 H 4.397685 3.282485 3.267257 4.569802 4.978459 18 H 4.921547 4.331264 4.883463 5.948079 5.759690 19 H 2.722324 2.676909 3.616946 4.350068 3.801164 20 H 2.146544 3.184461 3.587152 2.880148 2.185596 21 H 2.853091 3.011494 2.765154 2.175961 1.106824 22 H 3.891581 3.456093 2.180347 1.104266 2.180923 23 H 3.226842 2.143093 1.108569 2.181814 2.986227 24 H 3.858234 3.953485 5.147247 6.001620 5.434568 25 H 5.119297 4.536639 5.412046 6.678091 6.613463 26 H 5.472152 4.383313 4.672030 6.117042 6.558101 27 H 4.527586 3.509967 4.173673 5.679411 6.262517 28 H 3.230731 2.143311 1.108386 2.179547 3.470110 29 H 3.667628 3.394438 4.722367 5.917414 5.895319 30 H 1.090697 2.137821 3.502431 3.913011 3.466754 6 7 8 9 10 6 C 0.000000 7 H 2.725345 0.000000 8 H 2.182821 2.541093 0.000000 9 H 1.109584 3.782607 2.582257 0.000000 10 C 3.780397 4.338202 5.310098 4.350861 0.000000 11 C 5.127929 5.175374 6.372013 5.741188 1.495361 12 C 5.542496 5.890390 6.569642 5.956529 2.391620 13 C 5.423167 6.460992 6.637349 5.547868 2.785052 14 C 4.234764 5.799191 5.743136 4.211254 2.379392 15 C 4.145347 5.389527 5.915158 4.389301 1.385211 16 H 5.378459 4.846706 6.349913 6.141276 2.189942 17 H 5.316915 5.424125 5.990506 5.773832 2.795328 18 H 5.786382 6.859271 6.725164 5.807763 3.681264 19 H 3.473046 5.139067 4.767582 3.399017 2.623442 20 H 1.108908 2.655449 2.457161 1.769776 4.447987 21 H 2.176788 3.088452 1.770461 2.445341 4.206658 22 H 3.474146 1.769500 2.485120 4.327329 4.723947 23 H 3.703204 3.063580 3.919833 4.463794 2.849150 24 H 4.786477 6.676789 6.369754 4.528318 3.355988 25 H 6.299892 7.408900 7.662595 6.377642 3.405520 26 H 6.640506 6.841848 7.616260 7.057620 3.338562 27 H 5.942829 6.055489 7.354303 6.520633 2.176694 28 H 3.850211 2.388543 4.325594 4.860080 2.888753 29 H 5.088863 6.303999 6.950401 5.294398 2.166319 30 H 2.185641 4.078359 4.330687 2.430883 2.588878 11 12 13 14 15 11 C 0.000000 12 C 1.578780 0.000000 13 C 2.683949 1.557151 0.000000 14 C 3.111244 2.660891 1.576559 0.000000 15 C 2.334199 2.696442 2.312926 1.490549 0.000000 16 H 1.100162 2.216508 3.586889 4.061305 3.322535 17 H 2.180418 1.105523 2.171897 3.104012 3.360896 18 H 3.571132 2.177427 1.103186 2.189648 3.288139 19 H 3.529228 3.057584 2.221072 1.103869 2.191291 20 H 5.804489 6.423411 6.390219 5.175020 4.872350 21 H 5.158702 5.055249 5.014642 4.263956 4.702402 22 H 5.278279 5.576842 6.207568 5.834351 5.784485 23 H 3.068156 3.195641 4.004408 3.993519 3.945635 24 H 4.095392 3.585512 2.224216 1.098744 2.195946 25 H 3.138226 2.180295 1.105550 2.185319 2.671294 26 H 2.187135 1.103565 2.174493 3.553711 3.564342 27 H 1.104368 2.217926 3.121022 3.607958 2.619528 28 H 3.144207 4.025294 5.017377 4.847526 4.236665 29 H 2.702455 3.150616 2.729026 2.203067 1.083047 30 H 4.081960 4.703682 4.407958 3.057656 2.476448 16 17 18 19 20 16 H 0.000000 17 H 2.393786 0.000000 18 H 4.320667 2.347875 0.000000 19 H 4.286245 3.113835 2.456722 0.000000 20 H 5.971330 6.237032 6.830744 4.508895 0.000000 21 H 5.278722 4.448281 4.997968 3.229654 3.088096 22 H 4.868033 4.821958 6.348832 5.037680 3.837719 23 H 2.777514 2.468185 4.245147 3.461329 4.454871 24 H 5.098713 4.086839 2.622176 1.773762 5.693864 25 H 4.119692 3.039505 1.771614 3.091091 7.217843 26 H 2.634914 1.774136 2.621108 4.064697 7.505149 27 H 1.772234 3.072901 4.112037 4.263622 6.541817 28 H 2.556825 3.649117 5.551659 4.519901 4.210904 29 H 3.745247 4.034711 3.780732 3.126456 5.718118 30 H 4.663026 4.931401 5.094066 2.868178 2.626572 21 22 23 24 25 21 H 0.000000 22 H 2.548431 0.000000 23 H 2.807493 2.395054 0.000000 24 H 4.936847 6.761834 5.046315 0.000000 25 H 6.071253 7.258970 5.019538 2.434460 0.000000 26 H 6.091845 6.459360 4.066153 4.334714 2.355914 27 H 6.185422 6.310695 4.157709 4.425164 3.195661 28 H 3.830044 2.633626 1.771810 5.900551 5.869461 29 H 5.780533 6.793917 4.901793 2.547275 2.639305 30 H 3.759798 4.979891 4.175682 3.494118 5.001585 26 27 28 29 30 26 H 0.000000 27 H 2.419108 0.000000 28 H 4.809128 4.014061 0.000000 29 H 3.762909 2.524249 5.029907 0.000000 30 H 5.734568 4.584079 4.114993 3.182517 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7280431 0.6421272 0.5713279 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3137617231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000090 0.000369 -0.000016 Rot= 1.000000 -0.000074 -0.000036 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720766412229E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.38D-06 Max=3.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=4.16D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.95D-08 Max=6.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.60D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600317 -0.001523251 0.001465921 2 6 -0.000220695 -0.001949143 0.000690137 3 6 -0.001338205 -0.001131931 0.000457998 4 6 -0.000987399 0.001096136 0.000405019 5 6 0.001518832 0.001217813 -0.000428803 6 6 0.002338363 0.001211122 -0.000719651 7 1 -0.000107242 0.000228149 0.000054025 8 1 0.000157169 0.000227437 -0.000096193 9 1 0.000492123 0.000096116 -0.000149006 10 6 -0.000156136 -0.001254828 -0.000174686 11 6 0.001526029 0.000330105 0.000088741 12 6 0.001432922 0.000810612 0.000183126 13 6 0.000117416 0.001025534 0.000543784 14 6 -0.002783947 -0.000917159 -0.001490222 15 6 -0.002276964 0.000128738 -0.000978514 16 1 0.000248151 -0.000030409 0.000016074 17 1 0.000154905 0.000028039 0.000004525 18 1 0.000192863 0.000092930 0.000039217 19 1 -0.000209312 -0.000327083 -0.000193073 20 1 0.000069596 0.000348864 -0.000150105 21 1 0.000201938 -0.000017844 -0.000018536 22 1 -0.000192883 0.000098753 0.000069996 23 1 -0.000132037 -0.000155866 0.000043650 24 1 -0.000444653 0.000016162 -0.000191760 25 1 -0.000075082 0.000217096 0.000228490 26 1 0.000159931 0.000134842 0.000020920 27 1 0.000117253 0.000144713 0.000027619 28 1 -0.000215406 -0.000108377 0.000038628 29 1 -0.000235357 0.000188602 -0.000065431 30 1 0.000047509 -0.000225874 0.000278109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783947 RMS 0.000768066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.004420065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.81582 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216262 -0.911679 -0.798886 2 6 0 0.544856 0.240790 -0.555119 3 6 0 1.191842 1.425848 0.107751 4 6 0 2.672990 1.175381 0.450160 5 6 0 2.896446 -0.265226 0.930895 6 6 0 2.543044 -1.243684 -0.199015 7 1 0 3.297615 1.364728 -0.444413 8 1 0 3.941601 -0.409923 1.254901 9 1 0 2.518396 -2.281614 0.192164 10 6 0 -0.864960 0.236593 -0.915444 11 6 0 -1.862109 1.332052 -0.709458 12 6 0 -2.457164 0.974511 0.708531 13 6 0 -2.696956 -0.528965 1.036135 14 6 0 -1.647343 -1.548431 0.448669 15 6 0 -1.544353 -0.969992 -0.921041 16 1 0 -1.427122 2.342496 -0.698906 17 1 0 -1.767328 1.385877 1.468186 18 1 0 -2.721790 -0.651383 2.132252 19 1 0 -0.708566 -1.518823 1.028605 20 1 0 3.330463 -1.233259 -0.979844 21 1 0 2.263300 -0.468524 1.815686 22 1 0 3.008123 1.893563 1.219180 23 1 0 0.631391 1.680136 1.029872 24 1 0 -2.026156 -2.578876 0.493346 25 1 0 -3.696022 -0.818847 0.661966 26 1 0 -3.414204 1.512451 0.820725 27 1 0 -2.662051 1.332910 -1.470796 28 1 0 1.107760 2.309015 -0.556711 29 1 0 -2.365771 -1.167583 -1.598773 30 1 0 0.779009 -1.706442 -1.404406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355873 0.000000 3 C 2.507313 1.504111 0.000000 4 C 2.835135 2.532390 1.540707 0.000000 5 C 2.496610 2.827413 2.538301 1.535053 0.000000 6 C 1.493460 2.514603 3.007699 2.508025 1.535894 7 H 3.104789 2.975429 2.177821 1.107372 2.170060 8 H 3.449243 3.903520 3.499597 2.184072 1.103751 9 H 2.134117 3.288740 3.938546 3.470054 2.180473 10 C 2.379831 1.455140 2.586829 3.906825 4.220066 11 C 3.810340 2.647292 3.162790 4.683629 5.280710 12 C 4.395916 3.338755 3.725572 5.140582 5.499776 13 C 4.339014 3.692418 4.450386 5.664316 5.600605 14 C 3.187801 3.002438 4.125958 5.107291 4.746069 15 C 2.763931 2.442270 3.779579 4.926337 4.862824 16 H 4.193701 2.885575 2.889621 4.415136 5.305630 17 H 4.395473 3.278899 3.257156 4.560384 4.976505 18 H 4.916053 4.323067 4.871346 5.938868 5.758208 19 H 2.722739 2.678709 3.623618 4.362138 3.818005 20 H 2.146161 3.180065 3.581537 2.877278 2.185493 21 H 2.851082 3.012788 2.766534 2.175990 1.106824 22 H 3.892652 3.456513 2.180117 1.104306 2.180814 23 H 3.225513 2.142756 1.108637 2.181506 2.987424 24 H 3.868163 3.957259 5.151894 6.014838 5.456779 25 H 5.125743 4.537529 5.407127 6.677284 6.621137 26 H 5.471815 4.379980 4.661705 6.107771 6.557177 27 H 4.531109 3.509337 4.165685 5.672526 6.262511 28 H 3.231608 2.143459 1.108405 2.179188 3.469738 29 H 3.679166 3.397717 4.721728 5.922560 5.907994 30 H 1.090639 2.137248 3.502612 3.915544 3.466161 6 7 8 9 10 6 C 0.000000 7 H 2.726429 0.000000 8 H 2.182886 2.540034 0.000000 9 H 1.109471 3.782621 2.580339 0.000000 10 C 3.784043 4.338385 5.313323 4.360649 0.000000 11 C 5.128386 5.166631 6.369947 5.749811 1.495582 12 C 5.544917 5.882095 6.569579 5.968683 2.391011 13 C 5.430839 6.458559 6.643227 5.566324 2.784052 14 C 4.251082 5.808330 5.760425 4.237538 2.378915 15 C 4.159692 5.396550 5.928245 4.411973 1.384722 16 H 5.373341 4.831557 6.341637 6.143574 2.190374 17 H 5.317278 5.414068 5.988510 5.783264 2.795856 18 H 5.788273 6.851070 6.725238 5.820751 3.677604 19 H 3.486505 5.151130 4.785908 3.419761 2.623980 20 H 1.108978 2.652791 2.458751 1.769775 4.445918 21 H 2.176729 3.088474 1.770482 2.447079 4.212157 22 H 3.474175 1.769468 2.485699 4.327435 4.722599 23 H 3.703148 3.062965 3.921284 4.467438 2.847303 24 H 4.810373 6.691334 6.395189 4.564212 3.355582 25 H 6.312505 7.409659 7.671510 6.401515 3.408386 26 H 6.642661 6.831612 7.615241 7.070061 3.337775 27 H 5.945526 6.047487 7.353578 6.532017 2.177123 28 H 3.848331 2.387416 4.324952 4.860512 2.883616 29 H 5.105054 6.310238 6.964226 5.320113 2.165892 30 H 2.186077 4.086203 4.330688 2.430087 2.591738 11 12 13 14 15 11 C 0.000000 12 C 1.578803 0.000000 13 C 2.684669 1.557326 0.000000 14 C 3.112003 2.662438 1.576742 0.000000 15 C 2.333483 2.696260 2.313771 1.490403 0.000000 16 H 1.100146 2.216585 3.587217 4.062602 3.321996 17 H 2.180370 1.105519 2.171980 3.108693 3.362772 18 H 3.570488 2.177278 1.103212 2.189426 3.287927 19 H 3.532564 3.062149 2.221164 1.103859 2.191089 20 H 5.797994 6.420396 6.394527 5.188307 4.882274 21 H 5.161146 5.058747 5.021503 4.281128 4.715863 22 H 5.268216 5.565500 6.200812 5.840751 5.788396 23 H 3.060061 3.184390 3.994754 3.994254 3.945009 24 H 4.094998 3.585893 2.224124 1.098778 2.195708 25 H 3.141721 2.180154 1.105517 2.185149 2.675526 26 H 2.187008 1.103581 2.174448 3.553762 3.562669 27 H 1.104329 2.218083 3.122899 3.607783 2.618175 28 H 3.130161 4.011287 5.006710 4.845747 4.233004 29 H 2.700506 3.149694 2.731347 2.202998 1.083094 30 H 4.085450 4.703704 4.407383 3.057129 2.484756 16 17 18 19 20 16 H 0.000000 17 H 2.393146 0.000000 18 H 4.319136 2.345722 0.000000 19 H 4.290734 3.122737 2.454294 0.000000 20 H 5.958151 6.232190 6.830336 4.519864 0.000000 21 H 5.276763 4.450339 4.998477 3.248786 3.088470 22 H 4.853040 4.808813 6.335800 5.049205 3.836225 23 H 2.768551 2.456127 4.230254 3.468260 4.451047 24 H 5.099039 4.091035 2.623956 1.773769 5.716148 25 H 4.122374 3.038200 1.771697 3.090191 7.227639 26 H 2.635669 1.774099 2.623302 4.068453 7.501433 27 H 1.772040 3.072612 4.113750 4.265617 6.537314 28 H 2.539088 3.635728 5.537141 4.523782 4.203231 29 H 3.743191 4.035409 3.783353 3.126149 5.730137 30 H 4.664616 4.929305 5.086914 2.857905 2.629463 21 22 23 24 25 21 H 0.000000 22 H 2.547555 0.000000 23 H 2.810226 2.393793 0.000000 24 H 4.960000 6.772999 5.048722 0.000000 25 H 6.080075 7.253497 5.010666 2.431992 0.000000 26 H 6.094937 6.445952 4.054467 4.332759 2.353630 27 H 6.189120 6.300887 4.149779 4.423153 3.201223 28 H 3.831222 2.633965 1.771909 5.900468 5.860462 29 H 5.794438 6.796339 4.899210 2.546379 2.646153 30 H 3.755603 4.981184 4.173298 3.497364 5.008355 26 27 28 29 30 26 H 0.000000 27 H 2.418478 0.000000 28 H 4.793746 3.999975 0.000000 29 H 3.759756 2.521235 5.023748 0.000000 30 H 5.735461 4.591619 4.117105 3.196528 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7282361 0.6416232 0.5707960 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2658429654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000089 0.000369 -0.000022 Rot= 1.000000 -0.000074 -0.000036 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716482587002E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.36D-06 Max=3.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=4.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.92D-08 Max=6.72D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.57D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572789 -0.001454760 0.001415325 2 6 -0.000216082 -0.001865180 0.000686432 3 6 -0.001285580 -0.001087735 0.000463293 4 6 -0.000951052 0.001057734 0.000372754 5 6 0.001477259 0.001189149 -0.000441950 6 6 0.002205894 0.001168932 -0.000689986 7 1 -0.000106434 0.000220114 0.000049741 8 1 0.000152804 0.000220728 -0.000099652 9 1 0.000466062 0.000097249 -0.000141958 10 6 -0.000141773 -0.001213364 -0.000147662 11 6 0.001472378 0.000294231 0.000083148 12 6 0.001422488 0.000772065 0.000189838 13 6 0.000083827 0.000985894 0.000481604 14 6 -0.002715186 -0.000871289 -0.001423078 15 6 -0.002143587 0.000107345 -0.000933100 16 1 0.000236802 -0.000030897 0.000012015 17 1 0.000157531 0.000020226 0.000003904 18 1 0.000176508 0.000085201 0.000032756 19 1 -0.000209623 -0.000314490 -0.000182739 20 1 0.000059461 0.000330032 -0.000143376 21 1 0.000200559 -0.000014419 -0.000017952 22 1 -0.000184031 0.000094117 0.000065501 23 1 -0.000124879 -0.000151076 0.000045218 24 1 -0.000431506 0.000020019 -0.000183816 25 1 -0.000071184 0.000212985 0.000210447 26 1 0.000161528 0.000133731 0.000026137 27 1 0.000112678 0.000133939 0.000027539 28 1 -0.000208440 -0.000104069 0.000040301 29 1 -0.000217350 0.000177708 -0.000065886 30 1 0.000048138 -0.000214121 0.000265202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715186 RMS 0.000738107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004534089 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 4.99421 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218104 -0.916471 -0.794153 2 6 0 0.544137 0.234556 -0.552783 3 6 0 1.187525 1.422207 0.109345 4 6 0 2.669808 1.178935 0.451376 5 6 0 2.901417 -0.261226 0.929365 6 6 0 2.550361 -1.239712 -0.201275 7 1 0 3.293517 1.373576 -0.442702 8 1 0 3.948010 -0.401168 1.250846 9 1 0 2.536843 -2.278802 0.187043 10 6 0 -0.865374 0.232552 -0.915909 11 6 0 -1.857185 1.333001 -0.709181 12 6 0 -2.452328 0.977085 0.709193 13 6 0 -2.696716 -0.525627 1.037679 14 6 0 -1.656486 -1.551314 0.443892 15 6 0 -1.551454 -0.969690 -0.924155 16 1 0 -1.417632 2.341447 -0.698476 17 1 0 -1.760845 1.386579 1.468360 18 1 0 -2.714978 -0.648024 2.133952 19 1 0 -0.716250 -1.531349 1.021850 20 1 0 3.333568 -1.220168 -0.986256 21 1 0 2.271237 -0.469138 1.815202 22 1 0 3.000891 1.897478 1.221871 23 1 0 0.626394 1.674116 1.031788 24 1 0 -2.043666 -2.578791 0.486002 25 1 0 -3.699576 -0.810445 0.669921 26 1 0 -3.407702 1.517902 0.821893 27 1 0 -2.657741 1.338145 -1.469801 28 1 0 1.099395 2.305003 -0.555120 29 1 0 -2.374619 -1.160679 -1.601734 30 1 0 0.780676 -1.715225 -1.394160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355491 0.000000 3 C 2.507321 1.504285 0.000000 4 C 2.837167 2.533508 1.540562 0.000000 5 C 2.496679 2.828309 2.538465 1.534985 0.000000 6 C 1.493619 2.514350 3.006595 2.508002 1.535911 7 H 3.110494 2.978015 2.177688 1.107372 2.169997 8 H 3.449629 3.904301 3.499714 2.183959 1.103762 9 H 2.134892 3.291685 3.940071 3.470374 2.180498 10 C 2.382427 1.455537 2.584728 3.906741 4.223454 11 C 3.811135 2.645258 3.154077 4.675928 5.279270 12 C 4.395188 3.335076 3.715707 5.132591 5.499497 13 C 4.339837 3.689252 4.443331 5.661172 5.605420 14 C 3.193595 3.004236 4.128213 5.115773 4.761774 15 C 2.773118 2.445328 3.780383 4.932315 4.874989 16 H 4.191693 2.882491 2.878267 4.402359 5.298864 17 H 4.392852 3.274922 3.246703 4.550611 4.974180 18 H 4.910703 4.315011 4.859467 5.929989 5.757129 19 H 2.723540 2.680758 3.630498 4.374525 3.835268 20 H 2.145768 3.175696 3.576029 2.874553 2.185389 21 H 2.849198 3.014201 2.767953 2.176012 1.106825 22 H 3.893712 3.456926 2.179884 1.104347 2.180700 23 H 3.224178 2.142420 1.108705 2.181198 2.988606 24 H 3.878305 3.961151 5.156592 6.028146 5.479190 25 H 5.132088 4.538296 5.402104 6.676410 6.628881 26 H 5.471367 4.376498 4.651128 6.098222 6.556052 27 H 4.534531 3.508683 4.157744 5.665602 6.262445 28 H 3.232510 2.143610 1.108426 2.178820 3.469367 29 H 3.690459 3.400900 4.721013 5.927504 5.920476 30 H 1.090577 2.136706 3.502789 3.918034 3.465606 6 7 8 9 10 6 C 0.000000 7 H 2.727607 0.000000 8 H 2.182941 2.538933 0.000000 9 H 1.109361 3.782724 2.578483 0.000000 10 C 3.787546 4.338460 5.316492 4.370181 0.000000 11 C 5.128673 5.157751 6.367836 5.758110 1.495799 12 C 5.547074 5.873568 6.569421 5.980407 2.390336 13 C 5.438450 6.456113 6.649309 5.584563 2.783012 14 C 4.267422 5.817522 5.777921 4.263710 2.378464 15 C 4.173769 5.403373 5.941207 4.434265 1.384254 16 H 5.368135 4.816339 6.333396 6.145626 2.190823 17 H 5.317103 5.403602 5.986182 5.791970 2.796138 18 H 5.790265 6.843101 6.725787 5.833654 3.673977 19 H 3.500262 5.163500 4.804692 3.440669 2.624594 20 H 1.109049 2.650389 2.460268 1.769776 4.443698 21 H 2.176666 3.088492 1.770504 2.448740 4.217780 22 H 3.474231 1.769437 2.486292 4.327530 4.721237 23 H 3.703037 3.062351 3.922744 4.470903 2.845523 24 H 4.834311 6.705909 6.420841 4.600047 3.355201 25 H 6.324947 7.410211 7.680530 6.425120 3.411070 26 H 6.644533 6.821024 7.614021 7.082063 3.336991 27 H 5.948010 6.039343 7.352759 6.543023 2.177547 28 H 3.846493 2.386287 4.324289 4.860898 2.878461 29 H 5.120836 6.316136 6.977801 5.345314 2.165472 30 H 2.186520 4.093939 4.330682 2.429392 2.594618 11 12 13 14 15 11 C 0.000000 12 C 1.578814 0.000000 13 C 2.685299 1.557489 0.000000 14 C 3.112737 2.663935 1.576926 0.000000 15 C 2.332825 2.696170 2.314652 1.490258 0.000000 16 H 1.100129 2.216667 3.587535 4.063944 3.321516 17 H 2.180330 1.105517 2.172066 3.113140 3.364518 18 H 3.569829 2.177132 1.103236 2.189211 3.287747 19 H 3.535916 3.066588 2.221255 1.103847 2.190881 20 H 5.791318 6.417091 6.398674 5.201501 4.891833 21 H 5.163728 5.062300 5.028747 4.298674 4.729439 22 H 5.258184 5.554057 6.194198 5.847270 5.792229 23 H 3.052130 3.173082 3.985218 3.995067 3.944420 24 H 4.094552 3.586233 2.224028 1.098813 2.195454 25 H 3.144946 2.180008 1.105484 2.184993 2.679714 26 H 2.186887 1.103596 2.174414 3.553833 3.561243 27 H 1.104291 2.218236 3.124519 3.607451 2.616812 28 H 3.116070 3.997073 4.995992 4.843974 4.229279 29 H 2.698672 3.149040 2.733777 2.202929 1.083139 30 H 4.088911 4.703716 4.406954 3.056969 2.493102 16 17 18 19 20 16 H 0.000000 17 H 2.392645 0.000000 18 H 4.317719 2.343713 0.000000 19 H 4.295347 3.131270 2.451927 0.000000 20 H 5.944898 6.226822 6.829930 4.531043 0.000000 21 H 5.275009 4.452154 4.999594 3.268452 3.088811 22 H 4.838201 4.795404 6.323181 5.061027 3.834867 23 H 2.759925 2.443805 4.215669 3.475313 4.447265 24 H 5.099377 4.095018 2.625692 1.773781 5.738296 25 H 4.124828 3.036955 1.771779 3.089302 7.237120 26 H 2.636309 1.774064 2.625377 4.072079 7.497409 27 H 1.771843 3.072386 4.115238 4.267517 6.532577 28 H 2.521370 3.622009 5.522764 4.527802 4.195739 29 H 3.741201 4.036176 3.786029 3.125824 5.741581 30 H 4.666168 4.926920 5.079970 2.848105 2.632247 21 22 23 24 25 21 H 0.000000 22 H 2.546627 0.000000 23 H 2.812968 2.392542 0.000000 24 H 4.983552 6.784249 5.051170 0.000000 25 H 6.089234 7.248017 5.001800 2.429590 0.000000 26 H 6.097978 6.432271 4.042572 4.330855 2.351486 27 H 6.192927 6.291110 4.142024 4.420932 3.206286 28 H 3.832427 2.634285 1.772012 5.900356 5.851228 29 H 5.808413 6.798616 4.896691 2.545429 2.653034 30 H 3.751601 4.982428 4.170930 3.501095 5.015149 26 27 28 29 30 26 H 0.000000 27 H 2.417977 0.000000 28 H 4.778035 3.985916 0.000000 29 H 3.757130 2.518271 5.017482 0.000000 30 H 5.736420 4.599077 4.119199 3.210373 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7284770 0.6411291 0.5702646 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2194812286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000089 0.000368 -0.000028 Rot= 1.000000 -0.000075 -0.000036 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712372266760E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.34D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=3.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.90D-08 Max=6.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=1.54D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547097 -0.001385211 0.001363117 2 6 -0.000210466 -0.001780846 0.000680135 3 6 -0.001231574 -0.001044160 0.000468835 4 6 -0.000912248 0.001017911 0.000340086 5 6 0.001435594 0.001158999 -0.000452229 6 6 0.002076917 0.001125037 -0.000658916 7 1 -0.000105399 0.000211642 0.000045305 8 1 0.000148311 0.000213830 -0.000102540 9 1 0.000440177 0.000097805 -0.000134725 10 6 -0.000128220 -0.001170345 -0.000123217 11 6 0.001415289 0.000259498 0.000076874 12 6 0.001406504 0.000732401 0.000195103 13 6 0.000050280 0.000945223 0.000422492 14 6 -0.002641504 -0.000824364 -0.001355881 15 6 -0.002015371 0.000088928 -0.000887718 16 1 0.000225191 -0.000031205 0.000008131 17 1 0.000159329 0.000012656 0.000003168 18 1 0.000160403 0.000077741 0.000026799 19 1 -0.000209143 -0.000301337 -0.000172587 20 1 0.000050172 0.000311154 -0.000136496 21 1 0.000198818 -0.000011002 -0.000017343 22 1 -0.000174814 0.000089597 0.000060786 23 1 -0.000117591 -0.000146524 0.000046852 24 1 -0.000417458 0.000023631 -0.000175798 25 1 -0.000067477 0.000208299 0.000192885 26 1 0.000162512 0.000132117 0.000030949 27 1 0.000107790 0.000123373 0.000027314 28 1 -0.000201403 -0.000099667 0.000042204 29 1 -0.000200360 0.000167269 -0.000065901 30 1 0.000048644 -0.000202450 0.000252317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641504 RMS 0.000707971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004655856 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 5.17259 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219939 -0.921229 -0.789401 2 6 0 0.543407 0.228349 -0.550369 3 6 0 1.183211 1.418559 0.111030 4 6 0 2.666629 1.182504 0.452528 5 6 0 2.906459 -0.257159 0.927735 6 6 0 2.557549 -1.235725 -0.203523 7 1 0 3.289290 1.382452 -0.441110 8 1 0 3.954522 -0.392325 1.246503 9 1 0 2.555028 -2.275828 0.181994 10 6 0 -0.865759 0.228488 -0.916312 11 6 0 -1.852253 1.333872 -0.708915 12 6 0 -2.447344 0.979629 0.709899 13 6 0 -2.696586 -0.522290 1.039088 14 6 0 -1.665762 -1.554155 0.439143 15 6 0 -1.558421 -0.969436 -0.927247 16 1 0 -1.408222 2.340334 -0.698187 17 1 0 -1.754007 1.387003 1.468519 18 1 0 -2.708537 -0.644825 2.135456 19 1 0 -0.724233 -1.543869 1.015221 20 1 0 3.336412 -1.207289 -0.992644 21 1 0 2.279439 -0.469641 1.814730 22 1 0 2.993734 1.901375 1.224473 23 1 0 0.621485 1.668018 1.033860 24 1 0 -2.061348 -2.578567 0.478674 25 1 0 -3.703121 -0.801874 0.677504 26 1 0 -3.400898 1.523526 0.823309 27 1 0 -2.653447 1.343169 -1.468768 28 1 0 1.090960 2.301006 -0.553376 29 1 0 -2.383147 -1.153898 -1.604809 30 1 0 0.782441 -1.723894 -1.383997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355124 0.000000 3 C 2.507335 1.504459 0.000000 4 C 2.839188 2.534617 1.540413 0.000000 5 C 2.496776 2.829227 2.538626 1.534917 0.000000 6 C 1.493774 2.514077 3.005490 2.508014 1.535928 7 H 3.116162 2.980564 2.177552 1.107373 2.169935 8 H 3.450012 3.905085 3.499823 2.183839 1.103775 9 H 2.135652 3.294522 3.941498 3.470691 2.180517 10 C 2.384973 1.455907 2.582630 3.906614 4.226819 11 C 3.811866 2.643200 3.145397 4.668207 5.277816 12 C 4.394329 3.331259 3.705702 5.124462 5.499118 13 C 4.340702 3.686108 4.436328 5.658131 5.610420 14 C 3.199561 3.006141 4.130536 5.124362 4.777670 15 C 2.782196 2.448348 3.781149 4.938185 4.887070 16 H 4.189671 2.879443 2.867059 4.389661 5.292171 17 H 4.389816 3.270550 3.235895 4.540493 4.971485 18 H 4.905518 4.307114 4.847840 5.921468 5.756479 19 H 2.724729 2.683047 3.637565 4.387217 3.852947 20 H 2.145366 3.171362 3.570637 2.871975 2.185282 21 H 2.847450 3.015741 2.769406 2.176027 1.106826 22 H 3.894756 3.457337 2.179647 1.104388 2.180582 23 H 3.222828 2.142084 1.108775 2.180890 2.989762 24 H 3.888654 3.965156 5.161331 6.041532 5.501791 25 H 5.138344 4.538947 5.396986 6.675484 6.636707 26 H 5.470813 4.372873 4.640303 6.088403 6.554731 27 H 4.537858 3.508013 4.149866 5.658657 6.262334 28 H 3.233441 2.143765 1.108449 2.178445 3.468997 29 H 3.701521 3.403993 4.720227 5.932254 5.932778 30 H 1.090514 2.136194 3.502960 3.920477 3.465093 6 7 8 9 10 6 C 0.000000 7 H 2.728872 0.000000 8 H 2.182987 2.537795 0.000000 9 H 1.109254 3.782910 2.576693 0.000000 10 C 3.790914 4.338420 5.319614 4.379459 0.000000 11 C 5.128801 5.148742 6.365693 5.766088 1.496013 12 C 5.548971 5.864815 6.569177 5.991694 2.389599 13 C 5.446008 6.453661 6.655610 5.602584 2.781939 14 C 4.283781 5.826753 5.795625 4.289756 2.378041 15 C 4.187589 5.409992 5.954057 4.456180 1.383808 16 H 5.362857 4.801067 6.325209 6.147440 2.191287 17 H 5.316384 5.392731 5.983527 5.799936 2.796168 18 H 5.792378 6.835384 6.726837 5.846477 3.670394 19 H 3.514311 5.176159 4.823929 3.461731 2.625281 20 H 1.109120 2.648239 2.461708 1.769777 4.441343 21 H 2.176597 3.088505 1.770526 2.450323 4.223535 22 H 3.474309 1.769407 2.486897 4.327614 4.719873 23 H 3.702861 3.061742 3.924202 4.474168 2.843820 24 H 4.858274 6.720491 6.446698 4.635795 3.354844 25 H 6.337225 7.410559 7.689667 6.448449 3.413579 26 H 6.646122 6.810086 7.612607 7.093619 3.336215 27 H 5.950295 6.031065 7.351863 6.553652 2.177968 28 H 3.844704 2.385163 4.323608 4.861242 2.873291 29 H 5.136222 6.321693 6.991138 5.370006 2.165060 30 H 2.186970 4.101550 4.330670 2.428791 2.597516 11 12 13 14 15 11 C 0.000000 12 C 1.578815 0.000000 13 C 2.685843 1.557642 0.000000 14 C 3.113441 2.665378 1.577110 0.000000 15 C 2.332216 2.696162 2.315564 1.490114 0.000000 16 H 1.100112 2.216754 3.587844 4.065328 3.321086 17 H 2.180297 1.105519 2.172157 3.117340 3.366119 18 H 3.569162 2.176991 1.103259 2.189004 3.287597 19 H 3.539275 3.070891 2.221344 1.103833 2.190668 20 H 5.784483 6.413509 6.402673 5.214602 4.901045 21 H 5.166462 5.065917 5.036390 4.316599 4.743143 22 H 5.248203 5.542538 6.187751 5.853916 5.795996 23 H 3.044388 3.161730 3.975811 3.995946 3.943869 24 H 4.094052 3.586533 2.223931 1.098850 2.195188 25 H 3.147901 2.179858 1.105452 2.184851 2.683848 26 H 2.186775 1.103609 2.174392 3.553927 3.560061 27 H 1.104253 2.218385 3.125882 3.606956 2.615429 28 H 3.101942 3.982649 4.985223 4.842197 4.225493 29 H 2.696937 3.148640 2.736305 2.202858 1.083184 30 H 4.092344 4.703717 4.406680 3.057181 2.501492 16 17 18 19 20 16 H 0.000000 17 H 2.392284 0.000000 18 H 4.316426 2.341850 0.000000 19 H 4.300075 3.139414 2.449626 0.000000 20 H 5.931601 6.220935 6.829552 4.542427 0.000000 21 H 5.273477 4.453726 5.001345 3.288652 3.089120 22 H 4.823539 4.781755 6.311015 5.073142 3.833644 23 H 2.751674 2.431226 4.201405 3.482459 4.443527 24 H 5.099722 4.098780 2.627383 1.773798 5.760295 25 H 4.127053 3.035776 1.771860 3.088427 7.246294 26 H 2.636832 1.774031 2.627326 4.075571 7.493089 27 H 1.771643 3.072225 4.116502 4.269315 6.527629 28 H 2.503683 3.607949 5.508531 4.531941 4.188454 29 H 3.739265 4.036996 3.788749 3.125480 5.752473 30 H 4.667686 4.924236 5.073250 2.838789 2.634920 21 22 23 24 25 21 H 0.000000 22 H 2.545651 0.000000 23 H 2.815698 2.391308 0.000000 24 H 5.007500 6.795583 5.053643 0.000000 25 H 6.098745 7.242555 4.992953 2.427260 0.000000 26 H 6.100972 6.418335 4.030481 4.329011 2.349486 27 H 6.196854 6.281385 4.134472 4.418498 3.210842 28 H 3.833653 2.634578 1.772117 5.900204 5.841759 29 H 5.822471 6.800763 4.894241 2.544432 2.659925 30 H 3.747801 4.983624 4.168574 3.505303 5.021969 26 27 28 29 30 26 H 0.000000 27 H 2.417608 0.000000 28 H 4.761987 3.971898 0.000000 29 H 3.755020 2.515335 5.011117 0.000000 30 H 5.737444 4.606451 4.121278 3.224066 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7287706 0.6406423 0.5697320 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1745346051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000088 0.000366 -0.000034 Rot= 1.000000 -0.000075 -0.000036 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708436137387E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.32D-06 Max=3.09D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.88D-08 Max=6.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.23D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.51D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522857 -0.001314941 0.001309506 2 6 -0.000203969 -0.001696234 0.000671495 3 6 -0.001176508 -0.001001100 0.000474553 4 6 -0.000871371 0.000976898 0.000307056 5 6 0.001393660 0.001127411 -0.000459922 6 6 0.001951362 0.001079506 -0.000626683 7 1 -0.000104149 0.000202781 0.000040732 8 1 0.000143679 0.000206757 -0.000104887 9 1 0.000414532 0.000097787 -0.000127338 10 6 -0.000115433 -0.001125926 -0.000101025 11 6 0.001355321 0.000226134 0.000070158 12 6 0.001385152 0.000691930 0.000198944 13 6 0.000016978 0.000903792 0.000366317 14 6 -0.002563123 -0.000776680 -0.001288716 15 6 -0.001891631 0.000072986 -0.000842482 16 1 0.000213395 -0.000031334 0.000004458 17 1 0.000160275 0.000005371 0.000002334 18 1 0.000144573 0.000070581 0.000021321 19 1 -0.000207898 -0.000287712 -0.000162601 20 1 0.000041692 0.000292285 -0.000129514 21 1 0.000196707 -0.000007612 -0.000016731 22 1 -0.000165286 0.000085204 0.000055878 23 1 -0.000110202 -0.000142185 0.000048535 24 1 -0.000402602 0.000026978 -0.000167733 25 1 -0.000063943 0.000203085 0.000175803 26 1 0.000162886 0.000130015 0.000035319 27 1 0.000102655 0.000113065 0.000026958 28 1 -0.000194325 -0.000095181 0.000044315 29 1 -0.000184275 0.000157228 -0.000065511 30 1 0.000048993 -0.000190888 0.000239459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563123 RMS 0.000677681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.004786796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 5.35098 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221770 -0.925947 -0.784630 2 6 0 0.542668 0.222170 -0.547880 3 6 0 1.178903 1.414901 0.112814 4 6 0 2.663457 1.186084 0.453610 5 6 0 2.911578 -0.253026 0.926004 6 6 0 2.564610 -1.231728 -0.205754 7 1 0 3.284929 1.391343 -0.439653 8 1 0 3.961142 -0.383391 1.241870 9 1 0 2.572938 -2.272698 0.177030 10 6 0 -0.866116 0.224404 -0.916655 11 6 0 -1.847319 1.334661 -0.708664 12 6 0 -2.442217 0.982140 0.710650 13 6 0 -2.696575 -0.518954 1.040360 14 6 0 -1.675169 -1.556949 0.434425 15 6 0 -1.565259 -0.969226 -0.930316 16 1 0 -1.398905 2.339160 -0.698042 17 1 0 -1.746815 1.387139 1.468657 18 1 0 -2.702488 -0.641787 2.136766 19 1 0 -0.732513 -1.556365 1.008721 20 1 0 3.339005 -1.194640 -0.999002 21 1 0 2.287915 -0.470024 1.814273 22 1 0 2.986671 1.905258 1.226971 23 1 0 0.616676 1.661824 1.036106 24 1 0 -2.079187 -2.578202 0.471364 25 1 0 -3.706665 -0.793141 0.684703 26 1 0 -3.393794 1.529320 0.824977 27 1 0 -2.649179 1.347974 -1.467700 28 1 0 1.082446 2.297029 -0.551457 29 1 0 -2.391365 -1.147235 -1.607992 30 1 0 0.784306 -1.732445 -1.373923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354770 0.000000 3 C 2.507351 1.504632 0.000000 4 C 2.841192 2.535717 1.540260 0.000000 5 C 2.496906 2.830173 2.538783 1.534848 0.000000 6 C 1.493927 2.513786 3.004383 2.508057 1.535943 7 H 3.121773 2.983065 2.177412 1.107374 2.169875 8 H 3.450395 3.905877 3.499925 2.183711 1.103789 9 H 2.136395 3.297250 3.942822 3.471004 2.180531 10 C 2.387469 1.456253 2.580541 3.906449 4.230166 11 C 3.812536 2.641122 3.136763 4.660478 5.276362 12 C 4.393342 3.327310 3.695564 5.116207 5.498648 13 C 4.341619 3.682997 4.429386 5.655208 5.615619 14 C 3.205701 3.008154 4.132923 5.133057 4.793758 15 C 2.791170 2.451334 3.781879 4.943951 4.899075 16 H 4.187644 2.876439 2.856018 4.377062 5.285567 17 H 4.386362 3.265778 3.224733 4.530038 4.968425 18 H 4.900521 4.299394 4.836480 5.913332 5.756285 19 H 2.726309 2.685569 3.644801 4.400203 3.871038 20 H 2.144955 3.167075 3.565373 2.869546 2.185173 21 H 2.845844 3.017414 2.770886 2.176036 1.106827 22 H 3.895784 3.457750 2.179409 1.104430 2.180461 23 H 3.221456 2.141750 1.108846 2.180583 2.990878 24 H 3.899204 3.969266 5.166099 6.054985 5.524571 25 H 5.144517 4.539488 5.391779 6.674518 6.644629 26 H 5.470156 4.369109 4.629236 6.078323 6.553219 27 H 4.541096 3.507334 4.142066 5.651702 6.262191 28 H 3.234402 2.143925 1.108472 2.178062 3.468631 29 H 3.712364 3.407001 4.719378 5.936818 5.944910 30 H 1.090449 2.135709 3.503124 3.922868 3.464626 6 7 8 9 10 6 C 0.000000 7 H 2.730214 0.000000 8 H 2.183024 2.536625 0.000000 9 H 1.109149 3.783177 2.574971 0.000000 10 C 3.794151 4.338255 5.322693 4.388480 0.000000 11 C 5.128781 5.139606 6.363529 5.773748 1.496226 12 C 5.550614 5.855838 6.568856 6.002541 2.388803 13 C 5.453523 6.451206 6.662145 5.620384 2.780839 14 C 4.300154 5.836010 5.813536 4.315665 2.377647 15 C 4.201156 5.416398 5.966800 4.477715 1.383380 16 H 5.357522 4.785752 6.317092 6.149026 2.191768 17 H 5.315120 5.381460 5.980550 5.807149 2.795943 18 H 5.794631 6.827937 6.728415 5.859228 3.666869 19 H 3.528648 5.189085 4.843616 3.482937 2.626035 20 H 1.109192 2.646338 2.463065 1.769780 4.438864 21 H 2.176525 3.088512 1.770548 2.451823 4.229434 22 H 3.474409 1.769379 2.487515 4.327687 4.718514 23 H 3.702608 3.061144 3.925646 4.477213 2.842204 24 H 4.882247 6.735057 6.472747 4.671427 3.354511 25 H 6.349344 7.410704 7.698935 6.471494 3.415914 26 H 6.647433 6.798799 7.611001 7.104722 3.335452 27 H 5.952392 6.022657 7.350900 6.563910 2.178388 28 H 3.842974 2.384051 4.322912 4.861550 2.868107 29 H 5.151223 6.326904 7.004250 5.394189 2.164654 30 H 2.187423 4.109018 4.330659 2.428278 2.600431 11 12 13 14 15 11 C 0.000000 12 C 1.578805 0.000000 13 C 2.686300 1.557784 0.000000 14 C 3.114112 2.666764 1.577295 0.000000 15 C 2.331649 2.696229 2.316502 1.489972 0.000000 16 H 1.100093 2.216848 3.588147 4.066751 3.320699 17 H 2.180270 1.105524 2.172251 3.121285 3.367565 18 H 3.568492 2.176853 1.103281 2.188805 3.287476 19 H 3.542631 3.075051 2.221432 1.103819 2.190448 20 H 5.777510 6.409665 6.406541 5.227612 4.909922 21 H 5.169358 5.069606 5.044449 4.334907 4.756986 22 H 5.238294 5.530964 6.181498 5.860696 5.799708 23 H 3.036862 3.150352 3.966540 3.996883 3.943359 24 H 4.093499 3.586793 2.223831 1.098888 2.194911 25 H 3.150584 2.179707 1.105420 2.184724 2.687920 26 H 2.186671 1.103619 2.174381 3.554048 3.559119 27 H 1.104215 2.218530 3.126984 3.606294 2.614017 28 H 3.087781 3.968009 4.974399 4.840408 4.221647 29 H 2.695290 3.148479 2.738915 2.202787 1.083228 30 H 4.095749 4.703707 4.406569 3.057767 2.509929 16 17 18 19 20 16 H 0.000000 17 H 2.392063 0.000000 18 H 4.315265 2.340133 0.000000 19 H 4.304908 3.147152 2.447394 0.000000 20 H 5.918286 6.214539 6.829226 4.554015 0.000000 21 H 5.272180 4.455059 5.003761 3.309385 3.089398 22 H 4.809077 4.767888 6.299341 5.085548 3.832553 23 H 2.743833 2.418397 4.187472 3.489670 4.439834 24 H 5.100073 4.102316 2.629025 1.773820 5.782130 25 H 4.129049 3.034669 1.771939 3.087569 7.255173 26 H 2.637235 1.774001 2.629145 4.078925 7.488487 27 H 1.771441 3.072130 4.117544 4.271002 6.522493 28 H 2.486034 3.593533 5.494444 4.536174 4.181401 29 H 3.737370 4.037854 3.791502 3.125119 5.762834 30 H 4.669174 4.921243 5.066774 2.829971 2.637477 21 22 23 24 25 21 H 0.000000 22 H 2.544632 0.000000 23 H 2.818396 2.390098 0.000000 24 H 5.031838 6.807002 5.056128 0.000000 25 H 6.108627 7.237138 4.984136 2.425004 0.000000 26 H 6.103925 6.404160 4.018209 4.327236 2.347635 27 H 6.200916 6.271731 4.127148 4.415849 3.214885 28 H 3.834895 2.634836 1.772226 5.899998 5.832052 29 H 5.836623 6.802794 4.891869 2.543392 2.666804 30 H 3.744214 4.984771 4.166221 3.509983 5.028822 26 27 28 29 30 26 H 0.000000 27 H 2.417375 0.000000 28 H 4.745595 3.957932 0.000000 29 H 3.753418 2.512413 5.004657 0.000000 30 H 5.738535 4.613740 4.123348 3.237614 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7291220 0.6401603 0.5691970 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1308740314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000088 0.000365 -0.000040 Rot= 1.000000 -0.000076 -0.000036 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.704674705365E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.02D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.86D-08 Max=6.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=1.48D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499735 -0.001244238 0.001254682 2 6 -0.000196699 -0.001611481 0.000660745 3 6 -0.001120666 -0.000958459 0.000480382 4 6 -0.000828762 0.000934897 0.000273717 5 6 0.001351303 0.001094440 -0.000465275 6 6 0.001829178 0.001032409 -0.000593524 7 1 -0.000102703 0.000193576 0.000036040 8 1 0.000138897 0.000199518 -0.000106721 9 1 0.000389183 0.000097209 -0.000119826 10 6 -0.000103329 -0.001080222 -0.000080863 11 6 0.001292996 0.000194302 0.000063211 12 6 0.001358597 0.000650932 0.000201379 13 6 -0.000015889 0.000861852 0.000312934 14 6 -0.002480258 -0.000728551 -0.001221657 15 6 -0.001771872 0.000059152 -0.000797400 16 1 0.000201500 -0.000031292 0.000001027 17 1 0.000160355 -0.000001594 0.000001421 18 1 0.000129051 0.000063740 0.000016297 19 1 -0.000205907 -0.000273693 -0.000152767 20 1 0.000033985 0.000273481 -0.000122469 21 1 0.000194219 -0.000004264 -0.000016136 22 1 -0.000155499 0.000080945 0.000050807 23 1 -0.000102740 -0.000138036 0.000050246 24 1 -0.000387014 0.000030039 -0.000159635 25 1 -0.000060573 0.000197387 0.000159198 26 1 0.000162658 0.000127433 0.000039225 27 1 0.000097331 0.000103066 0.000026479 28 1 -0.000187237 -0.000090623 0.000046611 29 1 -0.000169006 0.000147522 -0.000064768 30 1 0.000049168 -0.000179444 0.000226637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480258 RMS 0.000647265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.004928337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 5.52937 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223602 -0.930621 -0.779844 2 6 0 0.541922 0.216022 -0.545316 3 6 0 1.174603 1.411231 0.114709 4 6 0 2.660301 1.189675 0.454614 5 6 0 2.916780 -0.248824 0.924171 6 6 0 2.571545 -1.227726 -0.207963 7 1 0 3.280430 1.400237 -0.438349 8 1 0 3.967875 -0.374364 1.236942 9 1 0 2.590563 -2.269422 0.172163 10 6 0 -0.866444 0.220302 -0.916940 11 6 0 -1.842392 1.335368 -0.708428 12 6 0 -2.436953 0.984611 0.711442 13 6 0 -2.696691 -0.515623 1.041491 14 6 0 -1.684702 -1.559690 0.429740 15 6 0 -1.571970 -0.969057 -0.933359 16 1 0 -1.389693 2.337924 -0.698043 17 1 0 -1.739274 1.386976 1.468771 18 1 0 -2.696855 -0.638910 2.137884 19 1 0 -0.741085 -1.568818 1.002356 20 1 0 3.341357 -1.182239 -1.005325 21 1 0 2.296673 -0.470278 1.813831 22 1 0 2.979722 1.909133 1.229345 23 1 0 0.611977 1.655516 1.038545 24 1 0 -2.097166 -2.577694 0.464076 25 1 0 -3.710215 -0.784249 0.691502 26 1 0 -3.386389 1.535280 0.826899 27 1 0 -2.644946 1.352557 -1.466598 28 1 0 1.073846 2.293079 -0.549338 29 1 0 -2.399282 -1.140687 -1.611279 30 1 0 0.786272 -1.740872 -1.363941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354430 0.000000 3 C 2.507368 1.504806 0.000000 4 C 2.843175 2.536807 1.540104 0.000000 5 C 2.497072 2.831153 2.538935 1.534778 0.000000 6 C 1.494078 2.513481 3.003274 2.508129 1.535957 7 H 3.127309 2.985504 2.177269 1.107375 2.169817 8 H 3.450779 3.906680 3.500017 2.183576 1.103805 9 H 2.137121 3.299869 3.944039 3.471310 2.180539 10 C 2.389919 1.456577 2.578465 3.906248 4.233504 11 C 3.813152 2.639033 3.128190 4.652756 5.274919 12 C 4.392233 3.323231 3.685300 5.107839 5.498098 13 C 4.342601 3.679928 4.422512 5.652418 5.621033 14 C 3.212017 3.010272 4.135365 5.141856 4.810039 15 C 2.800048 2.454287 3.782576 4.949617 4.911011 16 H 4.185617 2.873488 2.845161 4.364579 5.279068 17 H 4.382483 3.260603 3.213216 4.519259 4.965005 18 H 4.895735 4.291870 4.825402 5.905611 5.756576 19 H 2.728283 2.688317 3.652187 4.413472 3.889535 20 H 2.144537 3.162844 3.560250 2.867270 2.185060 21 H 2.844389 3.019227 2.772388 2.176038 1.106829 22 H 3.896793 3.458167 2.179168 1.104472 2.180337 23 H 3.220051 2.141417 1.108917 2.180279 2.991941 24 H 3.909948 3.973476 5.170886 6.068497 5.547521 25 H 5.150616 4.539926 5.386490 6.673528 6.652660 26 H 5.469398 4.365208 4.617928 6.067990 6.551522 27 H 4.544249 3.506650 4.134360 5.644752 6.262028 28 H 3.235398 2.144091 1.108497 2.177673 3.468271 29 H 3.722996 3.409929 4.718471 5.941202 5.956882 30 H 1.090383 2.135250 3.503279 3.925205 3.464208 6 7 8 9 10 6 C 0.000000 7 H 2.731627 0.000000 8 H 2.183051 2.535427 0.000000 9 H 1.109048 3.783522 2.573322 0.000000 10 C 3.797262 4.337955 5.325736 4.397245 0.000000 11 C 5.128622 5.130347 6.361356 5.781094 1.496438 12 C 5.552008 5.846643 6.568469 6.012942 2.387948 13 C 5.461002 6.448754 6.668928 5.637961 2.779720 14 C 4.316539 5.845279 5.831655 4.341423 2.377281 15 C 4.214478 5.422580 5.979443 4.498867 1.382972 16 H 5.352144 4.770403 6.309057 6.150393 2.192266 17 H 5.313310 5.369796 5.977258 5.813598 2.795456 18 H 5.797046 6.820780 6.730551 5.871918 3.663414 19 H 3.543266 5.202260 4.863749 3.504275 2.626854 20 H 1.109264 2.644685 2.464335 1.769784 4.436273 21 H 2.176449 3.088515 1.770570 2.453236 4.235483 22 H 3.474528 1.769352 2.488144 4.327748 4.717168 23 H 3.702266 3.060560 3.927063 4.480018 2.840685 24 H 4.906212 6.749582 6.498978 4.706915 3.354202 25 H 6.361307 7.410646 7.708345 6.494248 3.418076 26 H 6.648468 6.787162 7.609210 7.115363 3.334706 27 H 5.954309 6.014121 7.349883 6.573798 2.178806 28 H 3.841316 2.382960 4.322204 4.861832 2.862911 29 H 5.165849 6.331760 7.017143 5.417864 2.164253 30 H 2.187877 4.116323 4.330651 2.427848 2.603360 11 12 13 14 15 11 C 0.000000 12 C 1.578786 0.000000 13 C 2.686673 1.557914 0.000000 14 C 3.114748 2.668090 1.577478 0.000000 15 C 2.331115 2.696366 2.317463 1.489831 0.000000 16 H 1.100074 2.216948 3.588447 4.068209 3.320350 17 H 2.180250 1.105532 2.172348 3.124965 3.368844 18 H 3.567825 2.176719 1.103302 2.188617 3.287385 19 H 3.545978 3.079058 2.221519 1.103805 2.190223 20 H 5.770420 6.405575 6.410293 5.240529 4.918475 21 H 5.172428 5.073380 5.052945 4.353605 4.770978 22 H 5.228476 5.519360 6.175467 5.867619 5.803375 23 H 3.029577 3.138963 3.957416 3.997866 3.942894 24 H 4.092888 3.587013 2.223731 1.098926 2.194624 25 H 3.152990 2.179555 1.105388 2.184613 2.691918 26 H 2.186577 1.103628 2.174382 3.554197 3.558417 27 H 1.104178 2.218671 3.127824 3.605461 2.612568 28 H 3.073591 3.953146 4.963516 4.838596 4.217741 29 H 2.693718 3.148546 2.741596 2.202714 1.083272 30 H 4.099126 4.703685 4.406629 3.058731 2.518413 16 17 18 19 20 16 H 0.000000 17 H 2.391985 0.000000 18 H 4.314243 2.338566 0.000000 19 H 4.309836 3.154464 2.445238 0.000000 20 H 5.904982 6.207643 6.828980 4.565803 0.000000 21 H 5.271129 4.456156 5.006872 3.330654 3.089643 22 H 4.794839 4.753830 6.288203 5.098242 3.831594 23 H 2.736440 2.405326 4.173885 3.496916 4.436189 24 H 5.100426 4.105619 2.630616 1.773847 5.803789 25 H 4.130814 3.033640 1.772016 3.086732 7.263765 26 H 2.637514 1.773974 2.630826 4.082137 7.483617 27 H 1.771238 3.072103 4.118364 4.272569 6.517191 28 H 2.468430 3.578747 5.480503 4.540482 4.174610 29 H 3.735506 4.038737 3.794279 3.124740 5.772680 30 H 4.670635 4.917934 5.060561 2.821664 2.639912 21 22 23 24 25 21 H 0.000000 22 H 2.543575 0.000000 23 H 2.821041 2.388921 0.000000 24 H 5.056567 6.818508 5.058611 0.000000 25 H 6.118898 7.231794 4.975364 2.422828 0.000000 26 H 6.106840 6.389766 4.005769 4.325540 2.345935 27 H 6.205122 6.262170 4.120082 4.412986 3.218406 28 H 3.836146 2.635051 1.772338 5.899725 5.822102 29 H 5.850882 6.804721 4.889581 2.542315 2.673649 30 H 3.740850 4.985870 4.163866 3.515130 5.035710 26 27 28 29 30 26 H 0.000000 27 H 2.417282 0.000000 28 H 4.728846 3.944028 0.000000 29 H 3.752318 2.509492 4.998108 0.000000 30 H 5.739691 4.620941 4.125414 3.251023 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7295360 0.6396809 0.5686581 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0883822074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000087 0.000363 -0.000046 Rot= 1.000000 -0.000076 -0.000036 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.701088273232E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.28D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=3.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.85D-08 Max=6.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.18D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477464 -0.001173359 0.001198812 2 6 -0.000188757 -0.001526707 0.000648081 3 6 -0.001064310 -0.000916169 0.000486243 4 6 -0.000784751 0.000892098 0.000240136 5 6 0.001308402 0.001060128 -0.000468502 6 6 0.001710341 0.000983854 -0.000559657 7 1 -0.000101077 0.000184072 0.000031248 8 1 0.000133960 0.000192122 -0.000108066 9 1 0.000364182 0.000096086 -0.000112216 10 6 -0.000091872 -0.001033380 -0.000062489 11 6 0.001228823 0.000164176 0.000056215 12 6 0.001327021 0.000609653 0.000202422 13 6 -0.000048159 0.000819608 0.000262228 14 6 -0.002393114 -0.000680247 -0.001154768 15 6 -0.001655696 0.000047079 -0.000752534 16 1 0.000189580 -0.000031086 -0.000002127 17 1 0.000159555 -0.000008206 0.000000444 18 1 0.000113857 0.000057239 0.000011704 19 1 -0.000203186 -0.000259350 -0.000143075 20 1 0.000027023 0.000254789 -0.000115397 21 1 0.000191348 -0.000000975 -0.000015574 22 1 -0.000145500 0.000076825 0.000045596 23 1 -0.000095228 -0.000134055 0.000051965 24 1 -0.000370764 0.000032794 -0.000151520 25 1 -0.000057354 0.000191243 0.000143067 26 1 0.000161833 0.000124381 0.000042636 27 1 0.000091877 0.000093422 0.000025888 28 1 -0.000180159 -0.000086007 0.000049073 29 1 -0.000154486 0.000138110 -0.000063697 30 1 0.000049149 -0.000168140 0.000213863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393114 RMS 0.000616760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.005082382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 5.70776 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225438 -0.935246 -0.775044 2 6 0 0.541170 0.209908 -0.542675 3 6 0 1.170315 1.407546 0.116724 4 6 0 2.657167 1.193274 0.455531 5 6 0 2.922072 -0.244551 0.922235 6 6 0 2.578356 -1.223723 -0.210145 7 1 0 3.275787 1.409122 -0.437219 8 1 0 3.974727 -0.365241 1.231711 9 1 0 2.607891 -2.266006 0.167405 10 6 0 -0.866742 0.216185 -0.917167 11 6 0 -1.837479 1.335992 -0.708209 12 6 0 -2.431559 0.987039 0.712276 13 6 0 -2.696946 -0.512296 1.042479 14 6 0 -1.694357 -1.562373 0.425091 15 6 0 -1.578554 -0.968925 -0.936376 16 1 0 -1.380596 2.336630 -0.698190 17 1 0 -1.731388 1.386501 1.468859 18 1 0 -2.691664 -0.636195 2.138810 19 1 0 -0.749948 -1.581211 0.996130 20 1 0 3.343476 -1.170106 -1.011607 21 1 0 2.305724 -0.470393 1.813405 22 1 0 2.972908 1.913003 1.231578 23 1 0 0.607402 1.649076 1.041198 24 1 0 -2.115270 -2.577041 0.456813 25 1 0 -3.713779 -0.775204 0.697884 26 1 0 -3.378685 1.541404 0.829076 27 1 0 -2.640757 1.356913 -1.465464 28 1 0 1.065149 2.289160 -0.546991 29 1 0 -2.406901 -1.134252 -1.614668 30 1 0 0.788340 -1.749171 -1.354061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354103 0.000000 3 C 2.507381 1.504981 0.000000 4 C 2.845129 2.537886 1.539945 0.000000 5 C 2.497275 2.832170 2.539079 1.534708 0.000000 6 C 1.494228 2.513165 3.002165 2.508228 1.535969 7 H 3.132749 2.987870 2.177123 1.107376 2.169761 8 H 3.451168 3.907499 3.500099 2.183435 1.103822 9 H 2.137828 3.302377 3.945146 3.471608 2.180541 10 C 2.392323 1.456880 2.576407 3.906012 4.236837 11 C 3.813719 2.636938 3.119689 4.645051 5.273499 12 C 4.391005 3.319029 3.674916 5.099371 5.497478 13 C 4.343659 3.676913 4.415714 5.649779 5.626679 14 C 3.218511 3.012496 4.137856 5.150755 4.826513 15 C 2.808831 2.457209 3.783242 4.955183 4.922884 16 H 4.183598 2.870595 2.834507 4.352225 5.272686 17 H 4.378177 3.255021 3.201343 4.508169 4.961232 18 H 4.891183 4.284562 4.814623 5.898337 5.757384 19 H 2.730656 2.691285 3.659704 4.427013 3.908433 20 H 2.144110 3.158679 3.555284 2.865149 2.184943 21 H 2.843093 3.021188 2.773902 2.176034 1.106831 22 H 3.897783 3.458592 2.178928 1.104515 2.180211 23 H 3.218606 2.141085 1.108991 2.179977 2.992937 24 H 3.920878 3.977779 5.175679 6.082058 5.570631 25 H 5.156646 4.540267 5.381126 6.672525 6.660814 26 H 5.468541 4.361175 4.606383 6.057412 6.549645 27 H 4.547321 3.505969 4.126761 5.637818 6.261857 28 H 3.236433 2.144263 1.108523 2.177278 3.467921 29 H 3.733424 3.412779 4.717513 5.945409 5.968701 30 H 1.090316 2.134814 3.503424 3.927483 3.463844 6 7 8 9 10 6 C 0.000000 7 H 2.733102 0.000000 8 H 2.183069 2.534208 0.000000 9 H 1.108950 3.783943 2.571749 0.000000 10 C 3.800252 4.337510 5.328747 4.405751 0.000000 11 C 5.128334 5.120964 6.359184 5.788126 1.496650 12 C 5.553159 5.837233 6.568026 6.022893 2.387038 13 C 5.468456 6.446309 6.675976 5.655312 2.778587 14 C 4.332930 5.854545 5.849981 4.367017 2.376946 15 C 4.227556 5.428526 5.991992 4.519632 1.382582 16 H 5.346737 4.755026 6.301119 6.151548 2.192780 17 H 5.310953 5.357746 5.973658 5.819273 2.794704 18 H 5.799646 6.813936 6.733277 5.884557 3.660040 19 H 3.558160 5.215661 4.884325 3.525735 2.627733 20 H 1.109336 2.643278 2.465514 1.769789 4.433583 21 H 2.176371 3.088512 1.770592 2.454556 4.241693 22 H 3.474664 1.769326 2.488783 4.327797 4.715846 23 H 3.701823 3.059995 3.928441 4.482560 2.839272 24 H 4.930154 6.764043 6.525380 4.742230 3.353916 25 H 6.373119 7.410382 7.717911 6.516702 3.420068 26 H 6.649229 6.775175 7.607238 7.125536 3.333981 27 H 5.956059 6.005456 7.348822 6.583320 2.179224 28 H 3.839741 2.381897 4.321489 4.862094 2.857702 29 H 5.180104 6.336251 7.029824 5.441028 2.163857 30 H 2.188332 4.123446 4.330651 2.427497 2.606300 11 12 13 14 15 11 C 0.000000 12 C 1.578758 0.000000 13 C 2.686962 1.558034 0.000000 14 C 3.115345 2.669352 1.577661 0.000000 15 C 2.330611 2.696565 2.318444 1.489692 0.000000 16 H 1.100054 2.217055 3.588745 4.069697 3.320033 17 H 2.180236 1.105544 2.172448 3.128367 3.369948 18 H 3.567166 2.176590 1.103322 2.188438 3.287324 19 H 3.549306 3.082904 2.221605 1.103789 2.189992 20 H 5.763235 6.401256 6.413945 5.253355 4.926715 21 H 5.175684 5.077248 5.061896 4.372698 4.785128 22 H 5.218768 5.507753 6.169690 5.874694 5.807008 23 H 3.022563 3.127582 3.948449 3.998886 3.942478 24 H 4.092221 3.587194 2.223629 1.098965 2.194328 25 H 3.155115 2.179402 1.105357 2.184517 2.695834 26 H 2.186494 1.103635 2.174394 3.554377 3.557955 27 H 1.104141 2.218811 3.128399 3.604455 2.611078 28 H 3.059374 3.938051 4.952569 4.836748 4.213776 29 H 2.692214 3.148832 2.744337 2.202639 1.083315 30 H 4.102473 4.703652 4.406868 3.060075 2.526941 16 17 18 19 20 16 H 0.000000 17 H 2.392049 0.000000 18 H 4.313370 2.337149 0.000000 19 H 4.314849 3.161331 2.443161 0.000000 20 H 5.891713 6.200258 6.828844 4.577788 0.000000 21 H 5.270337 4.457023 5.010716 3.352460 3.089858 22 H 4.780843 4.739611 6.277648 5.111225 3.830765 23 H 2.729530 2.392024 4.160656 3.504167 4.432595 24 H 5.100779 4.108682 2.632153 1.773878 5.825258 25 H 4.132345 3.032696 1.772092 3.085918 7.272081 26 H 2.637667 1.773951 2.632364 4.085204 7.478493 27 H 1.771034 3.072145 4.118964 4.274012 6.511747 28 H 2.450874 3.563575 5.466707 4.544841 4.168113 29 H 3.733665 4.039635 3.797071 3.124345 5.782025 30 H 4.672068 4.914300 5.054631 2.813883 2.642218 21 22 23 24 25 21 H 0.000000 22 H 2.542486 0.000000 23 H 2.823607 2.387786 0.000000 24 H 5.081682 6.830103 5.061078 0.000000 25 H 6.129577 7.226553 4.966649 2.420736 0.000000 26 H 6.109725 6.375173 3.993179 4.323932 2.344391 27 H 6.209485 6.252719 4.113301 4.409907 3.221393 28 H 3.837400 2.635213 1.772452 5.899373 5.811902 29 H 5.865256 6.806557 4.887388 2.541205 2.680437 30 H 3.737723 4.986922 4.161501 3.520735 5.042635 26 27 28 29 30 26 H 0.000000 27 H 2.417331 0.000000 28 H 4.711727 3.930193 0.000000 29 H 3.751717 2.506561 4.991475 0.000000 30 H 5.740912 4.628053 4.127482 3.264293 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7300181 0.6392019 0.5681140 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0469527417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000086 0.000360 -0.000051 Rot= 1.000000 -0.000077 -0.000036 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697676914091E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.27D-06 Max=2.90D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.84D-08 Max=6.40D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.42D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455825 -0.001102543 0.001142049 2 6 -0.000180236 -0.001442048 0.000633689 3 6 -0.001007674 -0.000874179 0.000492055 4 6 -0.000739637 0.000848674 0.000206388 5 6 0.001264859 0.001024527 -0.000469784 6 6 0.001594845 0.000933956 -0.000525283 7 1 -0.000099283 0.000174308 0.000026377 8 1 0.000128864 0.000184579 -0.000108943 9 1 0.000339577 0.000094435 -0.000104537 10 6 -0.000081018 -0.000985536 -0.000045727 11 6 0.001163280 0.000135899 0.000049335 12 6 0.001290589 0.000568323 0.000202088 13 6 -0.000079677 0.000777241 0.000214095 14 6 -0.002301900 -0.000632027 -0.001088113 15 6 -0.001542818 0.000036494 -0.000707911 16 1 0.000177706 -0.000030722 -0.000004978 17 1 0.000157864 -0.000014435 -0.000000581 18 1 0.000099018 0.000051093 0.000007518 19 1 -0.000199751 -0.000244745 -0.000133518 20 1 0.000020776 0.000236259 -0.000108333 21 1 0.000188093 0.000002239 -0.000015061 22 1 -0.000135338 0.000072850 0.000040270 23 1 -0.000087690 -0.000130223 0.000053668 24 1 -0.000353918 0.000035225 -0.000143398 25 1 -0.000054278 0.000184690 0.000127412 26 1 0.000160417 0.000120872 0.000045531 27 1 0.000086349 0.000084178 0.000025192 28 1 -0.000173108 -0.000081350 0.000051678 29 1 -0.000140660 0.000128958 -0.000062330 30 1 0.000048925 -0.000156991 0.000201150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301900 RMS 0.000586205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.005250967 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 5.88615 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227280 -0.939818 -0.770234 2 6 0 0.540415 0.203830 -0.539957 3 6 0 1.166040 1.403842 0.118874 4 6 0 2.654062 1.196880 0.456350 5 6 0 2.927459 -0.240206 0.920191 6 6 0 2.585042 -1.219726 -0.212297 7 1 0 3.270992 1.417984 -0.436283 8 1 0 3.981702 -0.356021 1.226169 9 1 0 2.624908 -2.262461 0.162771 10 6 0 -0.867011 0.212056 -0.917337 11 6 0 -1.832586 1.336532 -0.708008 12 6 0 -2.426041 0.989418 0.713149 13 6 0 -2.697351 -0.508976 1.043319 14 6 0 -1.704131 -1.564993 0.420480 15 6 0 -1.585013 -0.968829 -0.939365 16 1 0 -1.371622 2.335279 -0.698483 17 1 0 -1.723165 1.385704 1.468916 18 1 0 -2.686945 -0.633642 2.139545 19 1 0 -0.759098 -1.593524 0.990052 20 1 0 3.345374 -1.158261 -1.017842 21 1 0 2.315079 -0.470360 1.812995 22 1 0 2.966250 1.916876 1.233647 23 1 0 0.602963 1.642482 1.044087 24 1 0 -2.133479 -2.576242 0.449576 25 1 0 -3.717364 -0.766011 0.703828 26 1 0 -3.370683 1.547686 0.831511 27 1 0 -2.636619 1.361037 -1.464301 28 1 0 1.056344 2.285281 -0.544387 29 1 0 -2.414227 -1.127930 -1.618154 30 1 0 0.790510 -1.757335 -1.344289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353788 0.000000 3 C 2.507390 1.505156 0.000000 4 C 2.847050 2.538952 1.539783 0.000000 5 C 2.497519 2.833227 2.539212 1.534637 0.000000 6 C 1.494376 2.512842 3.001058 2.508353 1.535981 7 H 3.138074 2.990145 2.176975 1.107378 2.169708 8 H 3.451563 3.908337 3.500168 2.183289 1.103841 9 H 2.138516 3.304774 3.946138 3.471898 2.180536 10 C 2.394682 1.457165 2.574371 3.905745 4.240170 11 C 3.814239 2.634841 3.111274 4.637375 5.272112 12 C 4.389661 3.314707 3.664418 5.090818 5.496799 13 C 4.344805 3.673961 4.408999 5.647309 5.632574 14 C 3.225183 3.014823 4.140390 5.159754 4.843180 15 C 2.817523 2.460101 3.783878 4.960652 4.934697 16 H 4.181590 2.867768 2.824072 4.340014 5.266434 17 H 4.373439 3.249029 3.189115 4.496783 4.957115 18 H 4.886892 4.277493 4.804160 5.891545 5.758745 19 H 2.733429 2.694465 3.667331 4.440816 3.927728 20 H 2.143677 3.154593 3.550491 2.863187 2.184823 21 H 2.841966 3.023301 2.775423 2.176024 1.106833 22 H 3.898751 3.459028 2.178687 1.104557 2.180083 23 H 3.217112 2.140754 1.109065 2.179680 2.993852 24 H 3.931987 3.982171 5.180469 6.095657 5.593892 25 H 5.162612 4.540515 5.375693 6.671525 6.669104 26 H 5.467588 4.357012 4.594605 6.046598 6.547595 27 H 4.550316 3.505294 4.119283 5.630910 6.261688 28 H 3.237512 2.144444 1.108550 2.176877 3.467585 29 H 3.743651 3.415553 4.716508 5.949442 5.980372 30 H 1.090248 2.134401 3.503557 3.929696 3.463538 6 7 8 9 10 6 C 0.000000 7 H 2.734632 0.000000 8 H 2.183079 2.532973 0.000000 9 H 1.108856 3.784437 2.570257 0.000000 10 C 3.803123 4.336904 5.331730 4.413996 0.000000 11 C 5.127926 5.111456 6.357022 5.794848 1.496864 12 C 5.554072 5.827611 6.567539 6.032389 2.386074 13 C 5.475894 6.443875 6.683307 5.672436 2.777446 14 C 4.349323 5.863790 5.868513 4.392432 2.376641 15 C 4.240393 5.434220 6.004447 4.540002 1.382209 16 H 5.341313 4.739626 6.293288 6.152498 2.193309 17 H 5.308050 5.345319 5.969761 5.824162 2.793681 18 H 5.802456 6.807428 6.736630 5.897158 3.656760 19 H 3.573323 5.229267 4.905339 3.547304 2.628668 20 H 1.109408 2.642116 2.466595 1.769796 4.430807 21 H 2.176290 3.088505 1.770613 2.455781 4.248070 22 H 3.474816 1.769302 2.489430 4.327834 4.714555 23 H 3.701267 3.059457 3.929765 4.484815 2.837979 24 H 4.954054 6.778414 6.551940 4.777339 3.353654 25 H 6.384784 7.409913 7.727649 6.538847 3.421886 26 H 6.649719 6.762837 7.605092 7.135233 3.333279 27 H 5.957650 5.996660 7.347727 6.592478 2.179643 28 H 3.838265 2.380873 4.320772 4.862348 2.852481 29 H 5.193992 6.340364 7.042296 5.463675 2.163466 30 H 2.188783 4.130365 4.330663 2.427220 2.609246 11 12 13 14 15 11 C 0.000000 12 C 1.578722 0.000000 13 C 2.687167 1.558142 0.000000 14 C 3.115900 2.670547 1.577843 0.000000 15 C 2.330131 2.696824 2.319439 1.489556 0.000000 16 H 1.100033 2.217170 3.589041 4.071211 3.319742 17 H 2.180227 1.105559 2.172552 3.131484 3.370865 18 H 3.566522 2.176465 1.103341 2.188270 3.287293 19 H 3.552607 3.086578 2.221691 1.103773 2.189755 20 H 5.755976 6.396724 6.417514 5.266089 4.934648 21 H 5.179136 5.081224 5.071327 4.392194 4.799445 22 H 5.209189 5.496171 6.164200 5.881930 5.810617 23 H 3.015849 3.116228 3.939650 3.999933 3.942114 24 H 4.091496 3.587338 2.223527 1.099005 2.194025 25 H 3.156954 2.179250 1.105327 2.184437 2.699656 26 H 2.186423 1.103640 2.174418 3.554590 3.557733 27 H 1.104105 2.218948 3.128705 3.603274 2.609542 28 H 3.045130 3.922711 4.941550 4.834852 4.209751 29 H 2.690770 3.149329 2.747126 2.202564 1.083358 30 H 4.105789 4.703605 4.407296 3.061803 2.535511 16 17 18 19 20 16 H 0.000000 17 H 2.392257 0.000000 18 H 4.312652 2.335888 0.000000 19 H 4.319934 3.167734 2.441169 0.000000 20 H 5.878508 6.192399 6.828850 4.589965 0.000000 21 H 5.269811 4.457666 5.015331 3.374803 3.090041 22 H 4.767109 4.725263 6.267727 5.124496 3.830066 23 H 2.723143 2.378505 4.147802 3.511391 4.429056 24 H 5.101127 4.111499 2.633631 1.773914 5.846522 25 H 4.133640 3.031842 1.772165 3.085132 7.280129 26 H 2.637693 1.773933 2.633751 4.088119 7.473130 27 H 1.770830 3.072258 4.119343 4.275321 6.506183 28 H 2.433365 3.548000 5.453056 4.549227 4.161946 29 H 3.731840 4.040535 3.799868 3.123935 5.790880 30 H 4.673476 4.910334 5.049008 2.806647 2.644387 21 22 23 24 25 21 H 0.000000 22 H 2.541370 0.000000 23 H 2.826069 2.386703 0.000000 24 H 5.107183 6.841791 5.063515 0.000000 25 H 6.140686 7.221446 4.958007 2.418733 0.000000 26 H 6.112586 6.360403 3.980456 4.322421 2.343008 27 H 6.214016 6.243398 4.106837 4.406613 3.223837 28 H 3.838649 2.635312 1.772568 5.898927 5.801441 29 H 5.879755 6.808314 4.885299 2.540066 2.687146 30 H 3.734844 4.987928 4.159120 3.526794 5.049598 26 27 28 29 30 26 H 0.000000 27 H 2.417527 0.000000 28 H 4.694221 3.916432 0.000000 29 H 3.751611 2.503615 4.984761 0.000000 30 H 5.742194 4.635069 4.129559 3.277422 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7305739 0.6387213 0.5675634 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0064885637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000085 0.000357 -0.000057 Rot= 1.000000 -0.000077 -0.000036 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694440444892E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.25D-06 Max=2.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.14D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.84D-08 Max=6.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.39D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434641 -0.001032014 0.001084543 2 6 -0.000171221 -0.001357654 0.000617728 3 6 -0.000950974 -0.000832458 0.000497728 4 6 -0.000693707 0.000804784 0.000172559 5 6 0.001220605 0.000987686 -0.000469279 6 6 0.001482706 0.000882858 -0.000490595 7 1 -0.000097334 0.000164325 0.000021450 8 1 0.000123605 0.000176898 -0.000109373 9 1 0.000315417 0.000092275 -0.000096814 10 6 -0.000070729 -0.000936828 -0.000030416 11 6 0.001096823 0.000109596 0.000042723 12 6 0.001249465 0.000527150 0.000200387 13 6 -0.000110295 0.000734912 0.000168450 14 6 -0.002206836 -0.000584135 -0.001021761 15 6 -0.001433037 0.000027170 -0.000663566 16 1 0.000165947 -0.000030212 -0.000007497 17 1 0.000155275 -0.000020252 -0.000001639 18 1 0.000084564 0.000045316 0.000003720 19 1 -0.000195616 -0.000229939 -0.000124095 20 1 0.000015218 0.000217939 -0.000101305 21 1 0.000184454 0.000005363 -0.000014609 22 1 -0.000125062 0.000069027 0.000034856 23 1 -0.000080144 -0.000126520 0.000055328 24 1 -0.000336539 0.000037310 -0.000135280 25 1 -0.000051336 0.000177760 0.000112240 26 1 0.000158413 0.000116914 0.000047888 27 1 0.000080800 0.000075376 0.000024398 28 1 -0.000166098 -0.000076671 0.000054406 29 1 -0.000127491 0.000120041 -0.000060687 30 1 0.000048485 -0.000146015 0.000188514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206836 RMS 0.000555649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.005436547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 6.06454 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229130 -0.944331 -0.765415 2 6 0 0.539658 0.197793 -0.537160 3 6 0 1.161781 1.400119 0.121172 4 6 0 2.650992 1.200491 0.457062 5 6 0 2.932948 -0.235787 0.918036 6 6 0 2.591604 -1.215741 -0.214413 7 1 0 3.266038 1.426807 -0.435568 8 1 0 3.988808 -0.346700 1.220308 9 1 0 2.641603 -2.258796 0.158277 10 6 0 -0.867249 0.207917 -0.917449 11 6 0 -1.827720 1.336988 -0.707827 12 6 0 -2.420407 0.991744 0.714058 13 6 0 -2.697919 -0.505662 1.044005 14 6 0 -1.714016 -1.567543 0.415911 15 6 0 -1.591343 -0.968768 -0.942322 16 1 0 -1.362781 2.333872 -0.698921 17 1 0 -1.714614 1.384571 1.468942 18 1 0 -2.682730 -0.631249 2.140088 19 1 0 -0.768530 -1.605737 0.984131 20 1 0 3.347058 -1.146727 -1.024026 21 1 0 2.324750 -0.470167 1.812600 22 1 0 2.959772 1.920758 1.235529 23 1 0 0.598675 1.635711 1.047239 24 1 0 -2.151776 -2.575295 0.442371 25 1 0 -3.720979 -0.756674 0.709309 26 1 0 -3.362384 1.554124 0.834201 27 1 0 -2.632539 1.364929 -1.463110 28 1 0 1.047417 2.281448 -0.541493 29 1 0 -2.421260 -1.121723 -1.621734 30 1 0 0.792783 -1.765357 -1.334634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353484 0.000000 3 C 2.507392 1.505332 0.000000 4 C 2.848930 2.540002 1.539618 0.000000 5 C 2.497806 2.834329 2.539333 1.534565 0.000000 6 C 1.494524 2.512514 2.999956 2.508502 1.535991 7 H 3.143260 2.992314 2.176825 1.107379 2.169657 8 H 3.451968 3.909195 3.500223 2.183139 1.103862 9 H 2.139183 3.307058 3.947012 3.472178 2.180523 10 C 2.396997 1.457432 2.572361 3.905445 4.243509 11 C 3.814717 2.632750 3.102957 4.629736 5.270769 12 C 4.388206 3.310270 3.653813 5.082195 5.496075 13 C 4.346050 3.671081 4.402375 5.645025 5.638737 14 C 3.232033 3.017251 4.142958 5.168849 4.860039 15 C 2.826122 2.462963 3.784486 4.966021 4.946454 16 H 4.179598 2.865009 2.813869 4.327958 5.260322 17 H 4.368268 3.242627 3.176535 4.485120 4.952664 18 H 4.882890 4.270685 4.794032 5.885273 5.760697 19 H 2.736607 2.697852 3.675046 4.454868 3.947413 20 H 2.143236 3.150598 3.545890 2.861391 2.184698 21 H 2.841017 3.025574 2.776940 2.176009 1.106835 22 H 3.899696 3.459478 2.178447 1.104600 2.179956 23 H 3.215558 2.140424 1.109141 2.179388 2.994667 24 H 3.943263 3.986643 5.185243 6.109285 5.617293 25 H 5.168521 4.540674 5.370196 6.670542 6.677547 26 H 5.466539 4.352723 4.582597 6.035560 6.545381 27 H 4.553235 3.504629 4.111940 5.624037 6.261532 28 H 3.238644 2.144634 1.108578 2.176473 3.467265 29 H 3.753678 3.418254 4.715462 5.953302 5.991899 30 H 1.090180 2.134010 3.503679 3.931840 3.463295 6 7 8 9 10 6 C 0.000000 7 H 2.736207 0.000000 8 H 2.183079 2.531729 0.000000 9 H 1.108765 3.785002 2.568848 0.000000 10 C 3.805880 4.336122 5.334688 4.421979 0.000000 11 C 5.127407 5.101819 6.354881 5.801262 1.497080 12 C 5.554755 5.817780 6.567020 6.041427 2.385058 13 C 5.483328 6.441456 6.690939 5.689330 2.776302 14 C 4.365712 5.872996 5.887251 4.417649 2.376368 15 C 4.252987 5.439644 6.016812 4.559970 1.381853 16 H 5.335885 4.724202 6.285572 6.153249 2.193854 17 H 5.304604 5.332526 5.965580 5.828257 2.792383 18 H 5.805506 6.801282 6.740651 5.909738 3.653588 19 H 3.588747 5.243053 4.926786 3.568967 2.629656 20 H 1.109481 2.641197 2.467574 1.769804 4.427956 21 H 2.176206 3.088494 1.770634 2.456903 4.254623 22 H 3.474983 1.769280 2.490083 4.327860 4.713303 23 H 3.700583 3.058952 3.931020 4.486758 2.836817 24 H 4.977892 6.792666 6.578647 4.812210 3.353415 25 H 6.396304 7.409233 7.737572 6.560674 3.423530 26 H 6.649941 6.750148 7.602778 7.144444 3.332604 27 H 5.959092 5.987727 7.346607 6.601276 2.180063 28 H 3.836904 2.379897 4.320056 4.862604 2.847248 29 H 5.207513 6.344080 7.054561 5.485795 2.163079 30 H 2.189230 4.137055 4.330692 2.427014 2.612194 11 12 13 14 15 11 C 0.000000 12 C 1.578679 0.000000 13 C 2.687288 1.558238 0.000000 14 C 3.116410 2.671672 1.578023 0.000000 15 C 2.329672 2.697138 2.320447 1.489422 0.000000 16 H 1.100012 2.217293 3.589337 4.072746 3.319475 17 H 2.180224 1.105579 2.172658 3.134302 3.371586 18 H 3.565896 2.176346 1.103359 2.188113 3.287293 19 H 3.555873 3.090072 2.221776 1.103756 2.189514 20 H 5.748665 6.391999 6.421017 5.278729 4.942282 21 H 5.182795 5.085321 5.081259 4.412098 4.813937 22 H 5.199759 5.484644 6.159031 5.889339 5.814211 23 H 3.009466 3.104924 3.931033 4.000994 3.941807 24 H 4.090712 3.587443 2.223424 1.099044 2.193717 25 H 3.158500 2.179100 1.105296 2.184374 2.703371 26 H 2.186364 1.103642 2.174454 3.554840 3.557752 27 H 1.104068 2.219083 3.128740 3.601916 2.607959 28 H 3.030855 3.907114 4.930449 4.832894 4.205666 29 H 2.689382 3.150028 2.749952 2.202486 1.083401 30 H 4.109072 4.703546 4.407920 3.063916 2.544115 16 17 18 19 20 16 H 0.000000 17 H 2.392611 0.000000 18 H 4.312097 2.334784 0.000000 19 H 4.325080 3.173650 2.439267 0.000000 20 H 5.865394 6.184083 6.829032 4.602331 0.000000 21 H 5.269559 4.458095 5.020761 3.397685 3.090194 22 H 4.753654 4.710824 6.258497 5.138054 3.829496 23 H 2.717317 2.364785 4.135341 3.518553 4.425575 24 H 5.101469 4.114061 2.635046 1.773955 5.867564 25 H 4.134693 3.031084 1.772236 3.084378 7.287917 26 H 2.637590 1.773919 2.634981 4.090877 7.467544 27 H 1.770627 3.072442 4.119501 4.276491 6.500522 28 H 2.415903 3.532004 5.439547 4.553614 4.156149 29 H 3.730027 4.041427 3.802662 3.123511 5.799256 30 H 4.674855 4.906029 5.043717 2.799973 2.646413 21 22 23 24 25 21 H 0.000000 22 H 2.540233 0.000000 23 H 2.828398 2.385683 0.000000 24 H 5.133067 6.853577 5.065908 0.000000 25 H 6.152249 7.216507 4.949456 2.416823 0.000000 26 H 6.115432 6.345482 3.967622 4.321019 2.341789 27 H 6.218727 6.234223 4.100721 4.403109 3.225726 28 H 3.839885 2.635338 1.772686 5.898371 5.790707 29 H 5.894386 6.810003 4.883325 2.538903 2.693751 30 H 3.732228 4.988890 4.156714 3.533296 5.056599 26 27 28 29 30 26 H 0.000000 27 H 2.417872 0.000000 28 H 4.676310 3.902750 0.000000 29 H 3.751998 2.500648 4.977973 0.000000 30 H 5.743537 4.641986 4.131652 3.290405 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7312094 0.6382371 0.5670048 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9669005234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000084 0.000354 -0.000063 Rot= 1.000000 -0.000077 -0.000036 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.691378397758E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=2.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.26D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.83D-08 Max=6.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.11D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413768 -0.000961986 0.001026436 2 6 -0.000161779 -0.001273677 0.000600347 3 6 -0.000894403 -0.000790998 0.000503152 4 6 -0.000647224 0.000760571 0.000138760 5 6 0.001175583 0.000949662 -0.000467127 6 6 0.001373971 0.000830723 -0.000455764 7 1 -0.000095247 0.000154166 0.000016489 8 1 0.000118172 0.000169087 -0.000109370 9 1 0.000291752 0.000089629 -0.000089074 10 6 -0.000060990 -0.000887396 -0.000016415 11 6 0.001029889 0.000085374 0.000036506 12 6 0.001203804 0.000486336 0.000197338 13 6 -0.000139870 0.000692761 0.000125240 14 6 -0.002108159 -0.000536797 -0.000955794 15 6 -0.001326219 0.000018923 -0.000619547 16 1 0.000154362 -0.000029563 -0.000009662 17 1 0.000151780 -0.000025629 -0.000002714 18 1 0.000070524 0.000039921 0.000000289 19 1 -0.000190795 -0.000214991 -0.000114804 20 1 0.000010319 0.000199874 -0.000094352 21 1 0.000180448 0.000008379 -0.000014229 22 1 -0.000114720 0.000065358 0.000029378 23 1 -0.000072605 -0.000122929 0.000056913 24 1 -0.000318692 0.000039032 -0.000127179 25 1 -0.000048518 0.000170484 0.000097563 26 1 0.000155824 0.000112520 0.000049687 27 1 0.000075282 0.000067050 0.000023512 28 1 -0.000159135 -0.000071998 0.000057234 29 1 -0.000114947 0.000111343 -0.000058787 30 1 0.000047825 -0.000135231 0.000175972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108159 RMS 0.000525143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.005642438 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 6.24292 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230992 -0.948781 -0.760591 2 6 0 0.538902 0.191801 -0.534283 3 6 0 1.157538 1.396371 0.123633 4 6 0 2.647966 1.204105 0.457652 5 6 0 2.938546 -0.231291 0.915765 6 6 0 2.598042 -1.211776 -0.216489 7 1 0 3.260914 1.435577 -0.435101 8 1 0 3.996051 -0.337276 1.214113 9 1 0 2.657958 -2.255021 0.153940 10 6 0 -0.867455 0.203771 -0.917504 11 6 0 -1.822886 1.337358 -0.707664 12 6 0 -2.414665 0.994013 0.715003 13 6 0 -2.698662 -0.502358 1.044530 14 6 0 -1.724008 -1.570019 0.411389 15 6 0 -1.597543 -0.968740 -0.945246 16 1 0 -1.354078 2.332412 -0.699498 17 1 0 -1.705746 1.383090 1.468933 18 1 0 -2.679056 -0.629016 2.140436 19 1 0 -0.778241 -1.617827 0.978378 20 1 0 3.348539 -1.135530 -1.030153 21 1 0 2.334749 -0.469802 1.812219 22 1 0 2.953501 1.924657 1.237196 23 1 0 0.594554 1.628739 1.050682 24 1 0 -2.170140 -2.574203 0.435203 25 1 0 -3.724632 -0.747199 0.714298 26 1 0 -3.353793 1.560712 0.837145 27 1 0 -2.628521 1.368588 -1.461895 28 1 0 1.038351 2.277670 -0.538270 29 1 0 -2.427998 -1.115635 -1.625406 30 1 0 0.795158 -1.773229 -1.325107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353193 0.000000 3 C 2.507386 1.505508 0.000000 4 C 2.850763 2.541033 1.539451 0.000000 5 C 2.498140 2.835479 2.539439 1.534493 0.000000 6 C 1.494670 2.512186 2.998861 2.508673 1.535999 7 H 3.148283 2.994355 2.176674 1.107381 2.169610 8 H 3.452382 3.910075 3.500262 2.182985 1.103884 9 H 2.139827 3.309227 3.947764 3.472448 2.180502 10 C 2.399266 1.457683 2.570381 3.905113 4.246858 11 C 3.815155 2.630666 3.094748 4.622146 5.269480 12 C 4.386644 3.305725 3.643110 5.073519 5.495321 13 C 4.347406 3.668287 4.395851 5.642949 5.645191 14 C 3.239059 3.019779 4.145551 5.178037 4.877090 15 C 2.834627 2.465795 3.785067 4.971290 4.958155 16 H 4.177625 2.862322 2.803914 4.316067 5.254358 17 H 4.362663 3.235814 3.163607 4.473202 4.947896 18 H 4.879209 4.264166 4.784260 5.879562 5.763285 19 H 2.740192 2.701436 3.682828 4.469155 3.967481 20 H 2.142789 3.146705 3.541501 2.859766 2.184569 21 H 2.840256 3.028012 2.778444 2.175987 1.106837 22 H 3.900619 3.459945 2.178208 1.104642 2.179828 23 H 3.213934 2.140094 1.109219 2.179105 2.995365 24 H 3.954696 3.991189 5.189989 6.122929 5.640821 25 H 5.174374 4.540749 5.364641 6.669592 6.686157 26 H 5.465397 4.348310 4.570363 6.024308 6.543010 27 H 4.556080 3.503978 4.104743 5.617208 6.261399 28 H 3.239834 2.144835 1.108607 2.176066 3.466965 29 H 3.763503 3.420882 4.714380 5.956990 6.003283 30 H 1.090113 2.133638 3.503789 3.933910 3.463120 6 7 8 9 10 6 C 0.000000 7 H 2.737821 0.000000 8 H 2.183071 2.530482 0.000000 9 H 1.108678 3.785635 2.567529 0.000000 10 C 3.808525 4.335145 5.337622 4.429694 0.000000 11 C 5.126787 5.092049 6.352767 5.807367 1.497298 12 C 5.555215 5.807746 6.566484 6.050002 2.383993 13 C 5.490767 6.439056 6.698895 5.705994 2.775160 14 C 4.382088 5.882143 5.906191 4.442650 2.376125 15 C 4.265336 5.444776 6.029086 4.579522 1.381514 16 H 5.330462 4.708755 6.277979 6.153807 2.194411 17 H 5.300620 5.319381 5.961131 5.831550 2.790807 18 H 5.808826 6.795526 6.745386 5.922311 3.650538 19 H 3.604424 5.256992 4.948661 3.590707 2.630693 20 H 1.109553 2.640521 2.468443 1.769813 4.425045 21 H 2.176122 3.088478 1.770654 2.457918 4.261361 22 H 3.475163 1.769260 2.490739 4.327874 4.712100 23 H 3.699758 3.058486 3.932188 4.488360 2.835799 24 H 5.001647 6.806770 6.605487 4.846805 3.353200 25 H 6.407684 7.408339 7.747696 6.582172 3.424994 26 H 6.649900 6.737107 7.600306 7.153162 3.331960 27 H 5.960392 5.978648 7.345471 6.609714 2.180485 28 H 3.835676 2.378981 4.319349 4.862877 2.842002 29 H 5.220668 6.347379 7.066619 5.507379 2.162696 30 H 2.189671 4.143488 4.330741 2.426876 2.615139 11 12 13 14 15 11 C 0.000000 12 C 1.578629 0.000000 13 C 2.687326 1.558322 0.000000 14 C 3.116873 2.672723 1.578201 0.000000 15 C 2.329230 2.697502 2.321462 1.489291 0.000000 16 H 1.099991 2.217424 3.589632 4.074296 3.319228 17 H 2.180226 1.105603 2.172767 3.136812 3.372103 18 H 3.565294 2.176232 1.103375 2.187968 3.287326 19 H 3.559092 3.093373 2.221861 1.103738 2.189269 20 H 5.741325 6.387100 6.424474 5.291272 4.949622 21 H 5.186672 5.089555 5.091722 4.432416 4.828610 22 H 5.190498 5.473206 6.154223 5.896932 5.817800 23 H 3.003448 3.093696 3.922612 4.002059 3.941563 24 H 4.089871 3.587513 2.223322 1.099084 2.193404 25 H 3.159746 2.178953 1.105267 2.184327 2.706968 26 H 2.186320 1.103642 2.174502 3.555129 3.558013 27 H 1.104032 2.219217 3.128502 3.600382 2.606328 28 H 3.016548 3.891245 4.919256 4.830859 4.201518 29 H 2.688045 3.150922 2.752803 2.202408 1.083444 30 H 4.112316 4.703472 4.408750 3.066417 2.552747 16 17 18 19 20 16 H 0.000000 17 H 2.393110 0.000000 18 H 4.311710 2.333842 0.000000 19 H 4.330271 3.179059 2.437462 0.000000 20 H 5.852398 6.175328 6.829428 4.614880 0.000000 21 H 5.269590 4.458325 5.027058 3.421105 3.090315 22 H 4.740495 4.696337 6.250022 5.151900 3.829056 23 H 2.712094 2.350885 4.123292 3.525618 4.422159 24 H 5.101802 4.116362 2.636393 1.774001 5.888368 25 H 4.135499 3.030430 1.772305 3.083659 7.295455 26 H 2.637357 1.773911 2.636047 4.093473 7.461754 27 H 1.770426 3.072698 4.119437 4.277516 6.494787 28 H 2.398481 3.515566 5.426178 4.557974 4.150765 29 H 3.728222 4.042302 3.805442 3.123073 5.807159 30 H 4.676205 4.901381 5.038787 2.793882 2.648285 21 22 23 24 25 21 H 0.000000 22 H 2.539082 0.000000 23 H 2.830564 2.384740 0.000000 24 H 5.159332 6.865466 5.068241 0.000000 25 H 6.164291 7.211775 4.941013 2.415012 0.000000 26 H 6.118273 6.330438 3.954702 4.319735 2.340741 27 H 6.223628 6.225213 4.094989 4.399398 3.227047 28 H 3.841100 2.635279 1.772805 5.897690 5.779687 29 H 5.909156 6.811636 4.881481 2.537720 2.700226 30 H 3.729890 4.989810 4.154275 3.540233 5.063637 26 27 28 29 30 26 H 0.000000 27 H 2.418370 0.000000 28 H 4.657974 3.889147 0.000000 29 H 3.752877 2.497661 4.971113 0.000000 30 H 5.744936 4.648796 4.133769 3.303232 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7319312 0.6377472 0.5664368 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9281043886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000082 0.000351 -0.000068 Rot= 1.000000 -0.000077 -0.000036 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688489988490E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.38D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.33D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393109 -0.000892681 0.000967883 2 6 -0.000151995 -0.001190301 0.000581686 3 6 -0.000838126 -0.000749801 0.000508226 4 6 -0.000600459 0.000716199 0.000105097 5 6 0.001129800 0.000910509 -0.000463438 6 6 0.001268671 0.000777720 -0.000420983 7 1 -0.000093025 0.000143858 0.000011534 8 1 0.000112585 0.000161161 -0.000108955 9 1 0.000268630 0.000086522 -0.000081347 10 6 -0.000051751 -0.000837368 -0.000003621 11 6 0.000962876 0.000063322 0.000030807 12 6 0.001153752 0.000446072 0.000192957 13 6 -0.000168251 0.000650923 0.000084423 14 6 -0.002006137 -0.000490243 -0.000890310 15 6 -0.001222312 0.000011612 -0.000575878 16 1 0.000143012 -0.000028785 -0.000011452 17 1 0.000147378 -0.000030534 -0.000003791 18 1 0.000056941 0.000034918 -0.000002795 19 1 -0.000185303 -0.000199958 -0.000105650 20 1 0.000006059 0.000182125 -0.000087485 21 1 0.000176057 0.000011278 -0.000013934 22 1 -0.000104364 0.000061843 0.000023864 23 1 -0.000065090 -0.000119432 0.000058391 24 1 -0.000300441 0.000040374 -0.000119104 25 1 -0.000045816 0.000162891 0.000083400 26 1 0.000152649 0.000107702 0.000050911 27 1 0.000069843 0.000059234 0.000022537 28 1 -0.000152226 -0.000067357 0.000060139 29 1 -0.000103008 0.000102853 -0.000056653 30 1 0.000046943 -0.000124656 0.000163542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006137 RMS 0.000494746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.005874040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 6.42131 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232867 -0.953162 -0.755764 2 6 0 0.538148 0.185857 -0.531322 3 6 0 1.153315 1.392598 0.126274 4 6 0 2.644990 1.207722 0.458107 5 6 0 2.944262 -0.226717 0.913372 6 6 0 2.604356 -1.207838 -0.218519 7 1 0 3.255608 1.444275 -0.434914 8 1 0 4.003436 -0.327746 1.207572 9 1 0 2.673958 -2.251148 0.149779 10 6 0 -0.867628 0.199622 -0.917499 11 6 0 -1.818090 1.337645 -0.707520 12 6 0 -2.408828 0.996219 0.715979 13 6 0 -2.699598 -0.499062 1.044885 14 6 0 -1.734100 -1.572415 0.406919 15 6 0 -1.603608 -0.968746 -0.948133 16 1 0 -1.345520 2.330900 -0.700210 17 1 0 -1.696579 1.381250 1.468888 18 1 0 -2.675964 -0.626941 2.140584 19 1 0 -0.788225 -1.629769 0.972807 20 1 0 3.349827 -1.124699 -1.036218 21 1 0 2.345091 -0.469252 1.811851 22 1 0 2.947464 1.928581 1.238620 23 1 0 0.590620 1.621537 1.054447 24 1 0 -2.188547 -2.572967 0.428077 25 1 0 -3.728334 -0.737592 0.718763 26 1 0 -3.344915 1.567443 0.840338 27 1 0 -2.624569 1.372015 -1.460658 28 1 0 1.029130 2.273957 -0.534678 29 1 0 -2.434438 -1.109671 -1.629165 30 1 0 0.797634 -1.780941 -1.315721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352912 0.000000 3 C 2.507370 1.505685 0.000000 4 C 2.852542 2.542039 1.539281 0.000000 5 C 2.498522 2.836678 2.539526 1.534420 0.000000 6 C 1.494816 2.511861 2.997777 2.508866 1.536006 7 H 3.153115 2.996248 2.176520 1.107383 2.169568 8 H 3.452809 3.910980 3.500282 2.182827 1.103907 9 H 2.140449 3.311280 3.948391 3.472707 2.180473 10 C 2.401489 1.457919 2.568436 3.904747 4.250219 11 C 3.815555 2.628596 3.086662 4.614613 5.268256 12 C 4.384980 3.301077 3.632317 5.064811 5.494552 13 C 4.348887 3.665589 4.389437 5.641103 5.651958 14 C 3.246259 3.022404 4.148160 5.187313 4.894330 15 C 2.843033 2.468594 3.785620 4.976456 4.969802 16 H 4.175671 2.859710 2.794220 4.304347 5.248551 17 H 4.356628 3.228593 3.150339 4.461055 4.942829 18 H 4.875881 4.257962 4.774868 5.874460 5.766557 19 H 2.744188 2.705211 3.690650 4.483664 3.987925 20 H 2.142335 3.142931 3.537348 2.858319 2.184435 21 H 2.839693 3.030622 2.779925 2.175960 1.106839 22 H 3.901519 3.460432 2.177972 1.104684 2.179703 23 H 3.212229 2.139765 1.109298 2.178831 2.995926 24 H 3.966273 3.995801 5.194693 6.136579 5.664462 25 H 5.180175 4.540742 5.359035 6.668692 6.694954 26 H 5.464163 4.343778 4.557908 6.012858 6.540496 27 H 4.558852 3.503344 4.097705 5.610429 6.261297 28 H 3.241092 2.145049 1.108636 2.175657 3.466691 29 H 3.773122 3.423436 4.713267 5.960504 6.014526 30 H 1.090045 2.133286 3.503885 3.935899 3.463017 6 7 8 9 10 6 C 0.000000 7 H 2.739464 0.000000 8 H 2.183054 2.529242 0.000000 9 H 1.108596 3.786336 2.566304 0.000000 10 C 3.811062 4.333951 5.340535 4.437138 0.000000 11 C 5.126074 5.082136 6.350691 5.813165 1.497519 12 C 5.555463 5.797512 6.565948 6.058109 2.382879 13 C 5.498225 6.436680 6.707197 5.722423 2.774026 14 C 4.398442 5.891205 5.925333 4.467412 2.375915 15 C 4.277436 5.449592 6.041266 4.598645 1.381191 16 H 5.325056 4.693280 6.270516 6.154174 2.194981 17 H 5.296108 5.305902 5.956436 5.834034 2.788951 18 H 5.812452 6.790190 6.750883 5.934899 3.647624 19 H 3.620343 5.271054 4.970955 3.612505 2.631774 20 H 1.109626 2.640089 2.469196 1.769824 4.422086 21 H 2.176036 3.088459 1.770674 2.458819 4.268291 22 H 3.475356 1.769243 2.491396 4.327877 4.710953 23 H 3.698775 3.058068 3.933252 4.489589 2.834942 24 H 5.025295 6.820691 6.632442 4.881083 3.353007 25 H 6.418925 7.407224 7.758040 6.603328 3.426275 26 H 6.649600 6.723715 7.597688 7.161378 3.331347 27 H 5.961561 5.969411 7.344324 6.617795 2.180910 28 H 3.834604 2.378136 4.318656 4.863179 2.836742 29 H 5.233450 6.350236 7.078468 5.528410 2.162316 30 H 2.190101 4.149636 4.330815 2.426804 2.618074 11 12 13 14 15 11 C 0.000000 12 C 1.578573 0.000000 13 C 2.687279 1.558394 0.000000 14 C 3.117287 2.673697 1.578377 0.000000 15 C 2.328805 2.697913 2.322481 1.489165 0.000000 16 H 1.099970 2.217564 3.589926 4.075856 3.318997 17 H 2.180234 1.105631 2.172879 3.139001 3.372405 18 H 3.564722 2.176123 1.103390 2.187836 3.287393 19 H 3.562256 3.096471 2.221946 1.103721 2.189021 20 H 5.733981 6.382052 6.427904 5.303716 4.956672 21 H 5.190779 5.093946 5.102746 4.453156 4.843473 22 H 5.181426 5.461897 6.149821 5.904722 5.821396 23 H 2.997833 3.082575 3.914404 4.003116 3.941386 24 H 4.088973 3.587548 2.223220 1.099124 2.193088 25 H 3.160684 2.178808 1.105238 2.184296 2.710431 26 H 2.186290 1.103640 2.174561 3.555459 3.558515 27 H 1.103996 2.219350 3.127987 3.598673 2.604650 28 H 3.002202 3.875088 4.907959 4.828729 4.197305 29 H 2.686758 3.152004 2.755666 2.202327 1.083487 30 H 4.115519 4.703384 4.409796 3.069307 2.561395 16 17 18 19 20 16 H 0.000000 17 H 2.393755 0.000000 18 H 4.311499 2.333068 0.000000 19 H 4.335489 3.183935 2.435761 0.000000 20 H 5.839551 6.166161 6.830080 4.627607 0.000000 21 H 5.269907 4.458371 5.034275 3.445064 3.090404 22 H 4.727646 4.681851 6.242370 5.166032 3.828746 23 H 2.707518 2.336830 4.111681 3.532544 4.418813 24 H 5.102121 4.118392 2.637665 1.774051 5.908911 25 H 4.136053 3.029886 1.772372 3.082980 7.302751 26 H 2.636993 1.773909 2.636941 4.095898 7.455780 27 H 1.770229 3.073026 4.119152 4.278390 6.489001 28 H 2.381094 3.498669 5.412944 4.562276 4.145845 29 H 3.726423 4.043150 3.808199 3.122624 5.814596 30 H 4.677521 4.896386 5.034248 2.788398 2.649994 21 22 23 24 25 21 H 0.000000 22 H 2.537922 0.000000 23 H 2.832530 2.383886 0.000000 24 H 5.185974 6.877465 5.070500 0.000000 25 H 6.176839 7.207289 4.932700 2.413306 0.000000 26 H 6.121121 6.315305 3.941725 4.318581 2.339867 27 H 6.228732 6.216384 4.089676 4.395488 3.227787 28 H 3.842283 2.635123 1.772924 5.896865 5.768362 29 H 5.924072 6.813225 4.879779 2.536522 2.706544 30 H 3.727849 4.990690 4.151795 3.547593 5.070709 26 27 28 29 30 26 H 0.000000 27 H 2.419023 0.000000 28 H 4.639191 3.875623 0.000000 29 H 3.754245 2.494655 4.964186 0.000000 30 H 5.746388 4.655492 4.135917 3.315892 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327464 0.6372498 0.5658579 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8900192851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000081 0.000347 -0.000074 Rot= 1.000000 -0.000077 -0.000037 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685774096241E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.71D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.49D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.30D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372584 -0.000824309 0.000909043 2 6 -0.000141929 -0.001107706 0.000561868 3 6 -0.000782293 -0.000708892 0.000512802 4 6 -0.000553660 0.000671803 0.000071719 5 6 0.001083252 0.000870296 -0.000458321 6 6 0.001166899 0.000724061 -0.000386416 7 1 -0.000090682 0.000133448 0.000006617 8 1 0.000106841 0.000153129 -0.000108144 9 1 0.000246100 0.000082982 -0.000073663 10 6 -0.000043016 -0.000786897 0.000008116 11 6 0.000896178 0.000043520 0.000025720 12 6 0.001099462 0.000406545 0.000187265 13 6 -0.000195277 0.000609509 0.000046009 14 6 -0.001901071 -0.000444671 -0.000825428 15 6 -0.001121286 0.000005106 -0.000532655 16 1 0.000131945 -0.000027884 -0.000012852 17 1 0.000142066 -0.000034935 -0.000004850 18 1 0.000043852 0.000030319 -0.000005553 19 1 -0.000179158 -0.000184900 -0.000096642 20 1 0.000002413 0.000164735 -0.000080736 21 1 0.000171302 0.000014040 -0.000013732 22 1 -0.000094047 0.000058483 0.000018339 23 1 -0.000057609 -0.000116013 0.000059720 24 1 -0.000281857 0.000041319 -0.000111073 25 1 -0.000043220 0.000155012 0.000069779 26 1 0.000148883 0.000102473 0.000051540 27 1 0.000064528 0.000051952 0.000021477 28 1 -0.000145369 -0.000062783 0.000063096 29 1 -0.000091665 0.000094576 -0.000054295 30 1 0.000045834 -0.000114321 0.000151250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901071 RMS 0.000464524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006133056 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.59970 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234755 -0.957467 -0.750939 2 6 0 0.537399 0.179967 -0.528274 3 6 0 1.149113 1.388794 0.129117 4 6 0 2.642075 1.211340 0.458409 5 6 0 2.950103 -0.222061 0.910849 6 6 0 2.610544 -1.203938 -0.220499 7 1 0 3.250109 1.452883 -0.435041 8 1 0 4.010973 -0.318108 1.200667 9 1 0 2.689582 -2.247191 0.145816 10 6 0 -0.867767 0.195475 -0.917432 11 6 0 -1.813337 1.337848 -0.707394 12 6 0 -2.402908 0.998357 0.716982 13 6 0 -2.700743 -0.495777 1.045060 14 6 0 -1.744282 -1.574725 0.402508 15 6 0 -1.609532 -0.968785 -0.950978 16 1 0 -1.337111 2.329339 -0.701048 17 1 0 -1.687132 1.379039 1.468807 18 1 0 -2.673503 -0.625021 2.140529 19 1 0 -0.798475 -1.641537 0.967434 20 1 0 3.350931 -1.114265 -1.042214 21 1 0 2.355792 -0.468502 1.811493 22 1 0 2.941694 1.932541 1.239765 23 1 0 0.586893 1.614074 1.058569 24 1 0 -2.206972 -2.571589 0.421001 25 1 0 -3.732096 -0.727858 0.722666 26 1 0 -3.335759 1.574311 0.843773 27 1 0 -2.620686 1.375211 -1.459403 28 1 0 1.019733 2.270317 -0.530669 29 1 0 -2.440575 -1.103836 -1.633009 30 1 0 0.800209 -1.788482 -1.306490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352642 0.000000 3 C 2.507344 1.505862 0.000000 4 C 2.854259 2.543017 1.539109 0.000000 5 C 2.498955 2.837930 2.539591 1.534347 0.000000 6 C 1.494960 2.511543 2.996709 2.509079 1.536011 7 H 3.157725 2.997967 2.176365 1.107386 2.169530 8 H 3.453249 3.911910 3.500282 2.182668 1.103932 9 H 2.141045 3.313213 3.948887 3.472953 2.180435 10 C 2.403663 1.458141 2.566531 3.904345 4.253596 11 C 3.815919 2.626544 3.078710 4.607146 5.267104 12 C 4.383222 3.296336 3.621447 5.056092 5.493790 13 C 4.350507 3.663000 4.383144 5.639513 5.659063 14 C 3.253631 3.025122 4.150774 5.196673 4.911758 15 C 2.851335 2.471360 3.786146 4.981513 4.981392 16 H 4.173737 2.857174 2.784800 4.292806 5.242906 17 H 4.350167 3.220969 3.136742 4.448714 4.937488 18 H 4.872944 4.252106 4.765881 5.870018 5.770566 19 H 2.748596 2.709165 3.698483 4.498377 4.008734 20 H 2.141875 3.139289 3.533458 2.857059 2.184296 21 H 2.839342 3.033410 2.781368 2.175928 1.106842 22 H 3.902395 3.460942 2.177739 1.104726 2.179580 23 H 3.210431 2.139436 1.109380 2.178568 2.996327 24 H 3.977979 4.000469 5.199340 6.150219 5.688203 25 H 5.185927 4.540658 5.353384 6.667861 6.703956 26 H 5.462839 4.339131 4.545242 6.001229 6.537852 27 H 4.561550 3.502729 4.090839 5.603705 6.261235 28 H 3.242429 2.145278 1.108666 2.175248 3.466447 29 H 3.782529 3.425918 4.712128 5.963841 6.025624 30 H 1.089979 2.132951 3.503967 3.937800 3.462992 6 7 8 9 10 6 C 0.000000 7 H 2.741125 0.000000 8 H 2.183028 2.528016 0.000000 9 H 1.108517 3.787101 2.565180 0.000000 10 C 3.813491 4.332515 5.343428 4.444304 0.000000 11 C 5.125276 5.072071 6.348659 5.818655 1.497743 12 C 5.555508 5.787085 6.565432 6.065745 2.381719 13 C 5.505715 6.434331 6.715870 5.738614 2.772905 14 C 4.414763 5.900156 5.944671 4.491910 2.375737 15 C 4.289281 5.454061 6.053349 4.617321 1.380884 16 H 5.319676 4.677770 6.263187 6.154353 2.195560 17 H 5.291081 5.292112 5.951522 5.835706 2.786811 18 H 5.816420 6.785310 6.757200 5.947520 3.644862 19 H 3.636493 5.285206 4.993661 3.634338 2.632894 20 H 1.109699 2.639900 2.469826 1.769836 4.419095 21 H 2.175949 3.088436 1.770692 2.459599 4.275421 22 H 3.475562 1.769228 2.492049 4.327868 4.709872 23 H 3.697616 3.057708 3.934189 4.490410 2.834261 24 H 5.048806 6.834392 6.659496 4.914997 3.352836 25 H 6.430030 7.405883 7.768622 6.624128 3.427367 26 H 6.649049 6.709976 7.594939 7.169083 3.330768 27 H 5.962605 5.959999 7.343174 6.625516 2.181338 28 H 3.833710 2.377377 4.317984 4.863528 2.831468 29 H 5.245855 6.352623 7.090103 5.548872 2.161940 30 H 2.190521 4.155464 4.330917 2.426796 2.620991 11 12 13 14 15 11 C 0.000000 12 C 1.578510 0.000000 13 C 2.687148 1.558453 0.000000 14 C 3.117648 2.674590 1.578549 0.000000 15 C 2.328395 2.698368 2.323499 1.489042 0.000000 16 H 1.099949 2.217712 3.590218 4.077418 3.318780 17 H 2.180246 1.105664 2.172993 3.140856 3.372485 18 H 3.564184 2.176021 1.103404 2.187717 3.287496 19 H 3.565351 3.099350 2.222030 1.103702 2.188770 20 H 5.726660 6.376881 6.431330 5.316056 4.963434 21 H 5.195125 5.098515 5.114363 4.474324 4.858530 22 H 5.172563 5.450759 6.145871 5.912723 5.825007 23 H 2.992662 3.071595 3.906431 4.004152 3.941284 24 H 4.088021 3.587549 2.223118 1.099164 2.192771 25 H 3.161304 2.178667 1.105210 2.184282 2.713744 26 H 2.186276 1.103635 2.174632 3.555831 3.559260 27 H 1.103959 2.219482 3.127194 3.596792 2.602930 28 H 2.987811 3.858625 4.896543 4.826484 4.193027 29 H 2.685519 3.153267 2.758528 2.202245 1.083530 30 H 4.118674 4.703283 4.411070 3.072588 2.570046 16 17 18 19 20 16 H 0.000000 17 H 2.394547 0.000000 18 H 4.311467 2.332465 0.000000 19 H 4.340717 3.188254 2.434171 0.000000 20 H 5.826881 6.156612 6.831034 4.640503 0.000000 21 H 5.270514 4.458259 5.042476 3.469559 3.090462 22 H 4.715123 4.667425 6.235618 5.180450 3.828568 23 H 2.703636 2.322655 4.100532 3.539287 4.415545 24 H 5.102426 4.120144 2.638855 1.774105 5.929172 25 H 4.136347 3.029458 1.772437 3.082345 7.309814 26 H 2.636500 1.773913 2.637654 4.098144 7.449645 27 H 1.770036 3.073426 4.118644 4.279107 6.483190 28 H 2.363732 3.481293 5.399840 4.566486 4.141444 29 H 3.724631 4.043959 3.810920 3.122165 5.821571 30 H 4.678797 4.891045 5.030134 2.783543 2.651527 21 22 23 24 25 21 H 0.000000 22 H 2.536762 0.000000 23 H 2.834259 2.383137 0.000000 24 H 5.212989 6.889580 5.072666 0.000000 25 H 6.189926 7.203095 4.924544 2.411711 0.000000 26 H 6.123995 6.300124 3.928729 4.317567 2.339173 27 H 6.234049 6.207753 4.084825 4.391390 3.227933 28 H 3.843424 2.634856 1.773043 5.895876 5.756716 29 H 5.939139 6.814781 4.878236 2.535315 2.712672 30 H 3.726124 4.991531 4.149264 3.555364 5.077812 26 27 28 29 30 26 H 0.000000 27 H 2.419833 0.000000 28 H 4.619938 3.862177 0.000000 29 H 3.756099 2.491637 4.957196 0.000000 30 H 5.747890 4.662065 4.138108 3.328367 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7336630 0.6367428 0.5652664 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8525628461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000079 0.000342 -0.000080 Rot= 1.000000 -0.000078 -0.000037 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.683229176942E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.03D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.27D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352131 -0.000757091 0.000850086 2 6 -0.000131639 -0.001026101 0.000541033 3 6 -0.000727035 -0.000668302 0.000516740 4 6 -0.000507066 0.000627517 0.000038780 5 6 0.001035980 0.000829097 -0.000451863 6 6 0.001068743 0.000669963 -0.000352230 7 1 -0.000088228 0.000122977 0.000001781 8 1 0.000100941 0.000145006 -0.000106950 9 1 0.000224221 0.000079042 -0.000066051 10 6 -0.000034756 -0.000736118 0.000018867 11 6 0.000830157 0.000026010 0.000021325 12 6 0.001041077 0.000367943 0.000180285 13 6 -0.000220781 0.000568634 0.000010016 14 6 -0.001793301 -0.000400296 -0.000761293 15 6 -0.001023198 -0.000000654 -0.000489924 16 1 0.000121212 -0.000026871 -0.000013846 17 1 0.000135846 -0.000038797 -0.000005874 18 1 0.000031315 0.000026130 -0.000008003 19 1 -0.000172380 -0.000169881 -0.000087794 20 1 -0.000000649 0.000147765 -0.000074135 21 1 0.000166198 0.000016652 -0.000013632 22 1 -0.000083826 0.000055276 0.000012836 23 1 -0.000050170 -0.000112650 0.000060850 24 1 -0.000263017 0.000041852 -0.000103103 25 1 -0.000040720 0.000146871 0.000056738 26 1 0.000144518 0.000096851 0.000051561 27 1 0.000059380 0.000045229 0.000020335 28 1 -0.000138554 -0.000058319 0.000066079 29 1 -0.000080906 0.000086512 -0.000051734 30 1 0.000044506 -0.000104242 0.000139119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793301 RMS 0.000434551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006428158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.77808 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236660 -0.961691 -0.746118 2 6 0 0.536656 0.174136 -0.525135 3 6 0 1.144935 1.384957 0.132182 4 6 0 2.639228 1.214957 0.458541 5 6 0 2.956078 -0.217322 0.908187 6 6 0 2.616604 -1.200085 -0.222422 7 1 0 3.244402 1.461379 -0.435523 8 1 0 4.018669 -0.308359 1.193381 9 1 0 2.704809 -2.243162 0.142074 10 6 0 -0.867869 0.191333 -0.917300 11 6 0 -1.808632 1.337969 -0.707284 12 6 0 -2.396922 1.000422 0.718009 13 6 0 -2.702116 -0.492503 1.045044 14 6 0 -1.754545 -1.576942 0.398163 15 6 0 -1.615306 -0.968858 -0.953777 16 1 0 -1.328855 2.327731 -0.702001 17 1 0 -1.677435 1.376444 1.468690 18 1 0 -2.671721 -0.623254 2.140264 19 1 0 -0.808982 -1.653099 0.962278 20 1 0 3.351863 -1.104265 -1.048137 21 1 0 2.366868 -0.467538 1.811142 22 1 0 2.936226 1.936548 1.240594 23 1 0 0.583398 1.606318 1.063087 24 1 0 -2.225382 -2.570073 0.413984 25 1 0 -3.735927 -0.718007 0.725965 26 1 0 -3.326339 1.581305 0.847440 27 1 0 -2.616871 1.378181 -1.458135 28 1 0 1.010138 2.266762 -0.526193 29 1 0 -2.446400 -1.098140 -1.636931 30 1 0 0.802881 -1.795839 -1.297430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352383 0.000000 3 C 2.507305 1.506039 0.000000 4 C 2.855905 2.543960 1.538935 0.000000 5 C 2.499442 2.839235 2.539631 1.534275 0.000000 6 C 1.495104 2.511235 2.995662 2.509312 1.536015 7 H 3.162082 2.999485 2.176210 1.107389 2.169499 8 H 3.453705 3.912865 3.500258 2.182508 1.103957 9 H 2.141616 3.315024 3.949247 3.473188 2.180387 10 C 2.405786 1.458349 2.564670 3.903905 4.256992 11 C 3.816247 2.624512 3.070907 4.599754 5.266037 12 C 4.381378 3.291510 3.610515 5.047391 5.493058 13 C 4.352281 3.660535 4.376983 5.638205 5.666535 14 C 3.261169 3.027930 4.153381 5.206110 4.929368 15 C 2.859525 2.474088 3.786646 4.986457 4.992923 16 H 4.171823 2.854713 2.775667 4.281450 5.237429 17 H 4.343293 3.212955 3.122835 4.436221 4.931906 18 H 4.870440 4.246631 4.757328 5.866293 5.775372 19 H 2.753419 2.713288 3.706297 4.513274 4.029896 20 H 2.141408 3.135798 3.529859 2.855997 2.184152 21 H 2.839215 3.036382 2.782762 2.175890 1.106844 22 H 3.903247 3.461478 2.177510 1.104766 2.179460 23 H 3.208527 2.139107 1.109463 2.178320 2.996544 24 H 3.989795 4.005183 5.203913 6.163835 5.712023 25 H 5.191631 4.540500 5.347696 6.667118 6.713183 26 H 5.461429 4.334376 4.532377 5.989444 6.535099 27 H 4.564172 3.502135 4.084157 5.597040 6.261220 28 H 3.243854 2.145523 1.108697 2.174840 3.466238 29 H 3.791714 3.428324 4.710968 5.966995 6.036576 30 H 1.089914 2.132632 3.504034 3.939606 3.463051 6 7 8 9 10 6 C 0.000000 7 H 2.742796 0.000000 8 H 2.182993 2.526814 0.000000 9 H 1.108444 3.787928 2.564163 0.000000 10 C 3.815816 4.330808 5.346300 4.451187 0.000000 11 C 5.124404 5.061841 6.346681 5.823835 1.497970 12 C 5.555365 5.776474 6.564960 6.072907 2.380517 13 C 5.513250 6.432014 6.724944 5.754564 2.771802 14 C 4.431038 5.908967 5.964200 4.516113 2.375590 15 C 4.300862 5.458150 6.065330 4.635530 1.380593 16 H 5.314332 4.662216 6.255994 6.154346 2.196146 17 H 5.285558 5.278041 5.946424 5.836567 2.784390 18 H 5.820773 6.780921 6.764397 5.960197 3.642270 19 H 3.652859 5.299409 5.016767 3.656178 2.634048 20 H 1.109772 2.639957 2.470324 1.769849 4.416088 21 H 2.175862 3.088412 1.770709 2.460250 4.282760 22 H 3.475779 1.769216 2.492694 4.327848 4.708866 23 H 3.696263 3.057414 3.934979 4.490785 2.833776 24 H 5.072151 6.847832 6.686627 4.948494 3.352688 25 H 6.441001 7.404307 7.779463 6.644555 3.428261 26 H 6.648256 6.695895 7.592078 7.176269 3.330225 27 H 5.963531 5.950393 7.342026 6.632878 2.181770 28 H 3.833019 2.376720 4.317342 4.863939 2.826178 29 H 5.257874 6.354506 7.101517 5.568743 2.161567 30 H 2.190926 4.160935 4.331054 2.426850 2.623882 11 12 13 14 15 11 C 0.000000 12 C 1.578443 0.000000 13 C 2.686930 1.558500 0.000000 14 C 3.117954 2.675398 1.578718 0.000000 15 C 2.328000 2.698862 2.324512 1.488924 0.000000 16 H 1.099928 2.217869 3.590506 4.078975 3.318575 17 H 2.180264 1.105702 2.173112 3.142366 3.372336 18 H 3.563684 2.175925 1.103416 2.187613 3.287635 19 H 3.568364 3.101999 2.222114 1.103683 2.188518 20 H 5.719388 6.371618 6.434775 5.328284 4.969910 21 H 5.199724 5.103288 5.126610 4.495925 4.873789 22 H 5.163933 5.439843 6.142429 5.920949 5.828644 23 H 2.987981 3.060800 3.898715 4.005152 3.941265 24 H 4.087018 3.587519 2.223018 1.099203 2.192453 25 H 3.161598 2.178530 1.105182 2.184284 2.716890 26 H 2.186278 1.103627 2.174715 3.556249 3.560245 27 H 1.103922 2.219613 3.126121 3.594746 2.601173 28 H 2.973368 3.841838 4.884994 4.824103 4.188678 29 H 2.684329 3.154703 2.761372 2.202162 1.083573 30 H 4.121775 4.703170 4.412581 3.076261 2.578687 16 17 18 19 20 16 H 0.000000 17 H 2.395486 0.000000 18 H 4.311621 2.332040 0.000000 19 H 4.345929 3.191989 2.432700 0.000000 20 H 5.814424 6.146720 6.832338 4.653560 0.000000 21 H 5.271413 4.458019 5.051728 3.494589 3.090488 22 H 4.702937 4.653128 6.229853 5.195152 3.828523 23 H 2.700497 2.308402 4.089878 3.545798 4.412361 24 H 5.102712 4.121608 2.639956 1.774164 5.949122 25 H 4.136375 3.029151 1.772499 3.081761 7.316652 26 H 2.635879 1.773924 2.638181 4.100201 7.443378 27 H 1.769849 3.073897 4.117915 4.279664 6.477378 28 H 2.346384 3.463419 5.386862 4.570564 4.137623 29 H 3.722848 4.044720 3.813592 3.121699 5.828085 30 H 4.680028 4.885363 5.026486 2.779345 2.652872 21 22 23 24 25 21 H 0.000000 22 H 2.535610 0.000000 23 H 2.835707 2.382511 0.000000 24 H 5.240370 6.901820 5.074724 0.000000 25 H 6.203584 7.199245 4.916575 2.410234 0.000000 26 H 6.126915 6.284941 3.915759 4.316704 2.338665 27 H 6.239592 6.199338 4.080481 4.387118 3.227473 28 H 3.844509 2.634462 1.773162 5.894701 5.744726 29 H 5.954362 6.816315 4.876871 2.534104 2.718577 30 H 3.724737 4.992338 4.146672 3.563531 5.084941 26 27 28 29 30 26 H 0.000000 27 H 2.420801 0.000000 28 H 4.600190 3.848803 0.000000 29 H 3.758433 2.488614 4.950148 0.000000 30 H 5.749437 4.668505 4.140349 3.340640 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346896 0.6362240 0.5646606 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8156467520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000077 0.000337 -0.000086 Rot= 1.000000 -0.000078 -0.000037 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.680853267453E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.20D-06 Max=2.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.81D-08 Max=6.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-08 Max=1.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=7.81D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331724 -0.000691256 0.000791213 2 6 -0.000121187 -0.000945705 0.000519310 3 6 -0.000672465 -0.000628079 0.000519865 4 6 -0.000460914 0.000583491 0.000006471 5 6 0.000988053 0.000786988 -0.000444146 6 6 0.000974323 0.000615679 -0.000318601 7 1 -0.000085675 0.000112485 -0.000002924 8 1 0.000094896 0.000136803 -0.000105393 9 1 0.000203044 0.000074735 -0.000058546 10 6 -0.000026959 -0.000685182 0.000028742 11 6 0.000765158 0.000010827 0.000017688 12 6 0.000978750 0.000330448 0.000172038 13 6 -0.000244571 0.000528392 -0.000023498 14 6 -0.001683224 -0.000357319 -0.000698076 15 6 -0.000928135 -0.000005722 -0.000447780 16 1 0.000110854 -0.000025754 -0.000014430 17 1 0.000128728 -0.000042081 -0.000006842 18 1 0.000019389 0.000022359 -0.000010167 19 1 -0.000164995 -0.000154971 -0.000079122 20 1 -0.000003154 0.000131271 -0.000067703 21 1 0.000160765 0.000019098 -0.000013643 22 1 -0.000073760 0.000052214 0.000007384 23 1 -0.000042779 -0.000109322 0.000061726 24 1 -0.000244006 0.000041960 -0.000095215 25 1 -0.000038304 0.000138497 0.000044326 26 1 0.000139542 0.000090855 0.000050962 27 1 0.000054439 0.000039077 0.000019107 28 1 -0.000131771 -0.000054011 0.000069060 29 1 -0.000070731 0.000078674 -0.000048987 30 1 0.000042963 -0.000094451 0.000127183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683224 RMS 0.000404908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.006768394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.95646 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238580 -0.965825 -0.741309 2 6 0 0.535924 0.168373 -0.521900 3 6 0 1.140785 1.381083 0.135493 4 6 0 2.636460 1.218570 0.458480 5 6 0 2.962198 -0.212499 0.905377 6 6 0 2.622535 -1.196292 -0.224282 7 1 0 3.238470 1.469738 -0.436403 8 1 0 4.026534 -0.298499 1.185690 9 1 0 2.719616 -2.239076 0.138580 10 6 0 -0.867932 0.187203 -0.917097 11 6 0 -1.803980 1.338011 -0.707187 12 6 0 -2.390892 1.002408 0.719052 13 6 0 -2.703740 -0.489243 1.044823 14 6 0 -1.764877 -1.579059 0.393892 15 6 0 -1.620923 -0.968965 -0.956523 16 1 0 -1.320756 2.326078 -0.703055 17 1 0 -1.667522 1.373459 1.468538 18 1 0 -2.670678 -0.621636 2.139780 19 1 0 -0.819736 -1.664422 0.957360 20 1 0 3.352633 -1.094739 -1.053980 21 1 0 2.378341 -0.466341 1.810795 22 1 0 2.931098 1.940614 1.241064 23 1 0 0.580164 1.598232 1.068043 24 1 0 -2.243744 -2.568426 0.407035 25 1 0 -3.739841 -0.708049 0.728614 26 1 0 -3.316674 1.588414 0.851321 27 1 0 -2.613122 1.380933 -1.456860 28 1 0 1.000323 2.263304 -0.521190 29 1 0 -2.451905 -1.092592 -1.640927 30 1 0 0.805648 -1.802998 -1.288561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352135 0.000000 3 C 2.507254 1.506216 0.000000 4 C 2.857471 2.544860 1.538758 0.000000 5 C 2.499986 2.840596 2.539639 1.534203 0.000000 6 C 1.495246 2.510942 2.994642 2.509564 1.536017 7 H 3.166147 3.000769 2.176053 1.107392 2.169474 8 H 3.454176 3.913846 3.500208 2.182347 1.103984 9 H 2.142158 3.316708 3.949464 3.473409 2.180330 10 C 2.407856 1.458543 2.562858 3.903421 4.260408 11 C 3.816542 2.622505 3.063267 4.592445 5.265063 12 C 4.379459 3.286613 3.599538 5.038739 5.492385 13 C 4.354226 3.658210 4.370969 5.637212 5.674406 14 C 3.268867 3.030821 4.155969 5.215618 4.947155 15 C 2.867592 2.476777 3.787117 4.991278 5.004389 16 H 4.169927 2.852327 2.766832 4.270281 5.232123 17 H 4.336024 3.204567 3.108642 4.423627 4.926126 18 H 4.868412 4.241573 4.749241 5.863347 5.781041 19 H 2.758656 2.717565 3.714055 4.528335 4.051396 20 H 2.140935 3.132477 3.526587 2.855142 2.184002 21 H 2.839326 3.039544 2.784090 2.175846 1.106846 22 H 3.904075 3.462042 2.177288 1.104806 2.179346 23 H 3.206502 2.138778 1.109549 2.178088 2.996547 24 H 4.001701 4.009930 5.208396 6.177409 5.735902 25 H 5.197288 4.540272 5.341982 6.666487 6.722659 26 H 5.459940 4.329522 4.519329 5.977534 6.532261 27 H 4.566715 3.501562 4.077671 5.590438 6.261260 28 H 3.245380 2.145788 1.108728 2.174435 3.466071 29 H 3.800667 3.430653 4.709794 5.969962 6.047375 30 H 1.089851 2.132329 3.504086 3.941307 3.463201 6 7 8 9 10 6 C 0.000000 7 H 2.744464 0.000000 8 H 2.182949 2.525647 0.000000 9 H 1.108375 3.788815 2.563262 0.000000 10 C 3.818038 4.328799 5.349151 4.457778 0.000000 11 C 5.123467 5.051433 6.344764 5.828704 1.498201 12 C 5.555052 5.765690 6.564561 6.079593 2.379275 13 C 5.520847 6.429735 6.734449 5.770266 2.770722 14 C 4.447250 5.917603 5.983913 4.539987 2.375476 15 C 4.312167 5.461821 6.077200 4.653247 1.380317 16 H 5.309035 4.646607 6.248941 6.154152 2.196736 17 H 5.279569 5.263727 5.941188 5.836624 2.781691 18 H 5.825557 6.777063 6.772543 5.972954 3.639864 19 H 3.669422 5.313621 5.040259 3.677994 2.635228 20 H 1.109844 2.640260 2.470680 1.769864 4.413081 21 H 2.175775 3.088385 1.770725 2.460764 4.290315 22 H 3.476007 1.769208 2.493326 4.327818 4.707944 23 H 3.694692 3.057198 3.935593 4.490667 2.833508 24 H 5.095291 6.860964 6.713811 4.981514 3.352562 25 H 6.451838 7.402489 7.790586 6.664590 3.428951 26 H 6.647233 6.681483 7.589133 7.182929 3.329719 27 H 5.964347 5.940567 7.340884 6.639878 2.182205 28 H 3.832561 2.376181 4.316738 4.864431 2.820871 29 H 5.269495 6.355846 7.112701 5.587996 2.161198 30 H 2.191315 4.166005 4.331229 2.426967 2.626739 11 12 13 14 15 11 C 0.000000 12 C 1.578371 0.000000 13 C 2.686627 1.558533 0.000000 14 C 3.118205 2.676116 1.578883 0.000000 15 C 2.327620 2.699392 2.325513 1.488811 0.000000 16 H 1.099909 2.218036 3.590788 4.080519 3.318382 17 H 2.180288 1.105745 2.173233 3.143518 3.371950 18 H 3.563228 2.175836 1.103426 2.187523 3.287813 19 H 3.571282 3.104400 2.222198 1.103664 2.188266 20 H 5.712197 6.366298 6.438265 5.340394 4.976101 21 H 5.204587 5.108298 5.139531 4.517965 4.889252 22 H 5.155557 5.429208 6.139553 5.929416 5.832318 23 H 2.983840 3.050242 3.891287 4.006105 3.941339 24 H 4.085967 3.587459 2.222919 1.099242 2.192138 25 H 3.161557 2.178398 1.105156 2.184303 2.719849 26 H 2.186297 1.103617 2.174808 3.556712 3.561469 27 H 1.103885 2.219743 3.124770 3.592541 2.599388 28 H 2.958864 3.824709 4.873294 4.821562 4.184257 29 H 2.683190 3.156303 2.764182 2.202078 1.083616 30 H 4.124814 4.703050 4.414344 3.080324 2.587297 16 17 18 19 20 16 H 0.000000 17 H 2.396569 0.000000 18 H 4.311961 2.331799 0.000000 19 H 4.351102 3.195115 2.431358 0.000000 20 H 5.802215 6.136535 6.834047 4.666765 0.000000 21 H 5.272604 4.457691 5.062108 3.520148 3.090480 22 H 4.691102 4.639042 6.225167 5.210137 3.828614 23 H 2.698155 2.294125 4.079755 3.552025 4.409270 24 H 5.102977 4.122775 2.640960 1.774227 5.968732 25 H 4.136131 3.028972 1.772559 3.081231 7.323275 26 H 2.635132 1.773940 2.638514 4.102058 7.437011 27 H 1.769670 3.074438 4.116965 4.280055 6.471591 28 H 2.329039 3.445031 5.374001 4.574468 4.134451 29 H 3.721077 4.045422 3.816203 3.121228 5.834139 30 H 4.681205 4.879349 5.023343 2.775832 2.654015 21 22 23 24 25 21 H 0.000000 22 H 2.534476 0.000000 23 H 2.836826 2.382027 0.000000 24 H 5.268109 6.914191 5.076655 0.000000 25 H 6.217852 7.195794 4.908828 2.408883 0.000000 26 H 6.129910 6.269816 3.902872 4.316003 2.338348 27 H 6.245373 6.191155 4.076693 4.382690 3.226397 28 H 3.845523 2.633924 1.773279 5.893317 5.732374 29 H 5.969745 6.817839 4.875705 2.532896 2.724220 30 H 3.723711 4.993113 4.144007 3.572075 5.092090 26 27 28 29 30 26 H 0.000000 27 H 2.421927 0.000000 28 H 4.579926 3.835497 0.000000 29 H 3.761239 2.485598 4.943049 0.000000 30 H 5.751027 4.674797 4.142653 3.352684 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7358360 0.6356911 0.5640384 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7791700991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000074 0.000331 -0.000093 Rot= 1.000000 -0.000078 -0.000037 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678643918193E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.63D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.81D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=9.78D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.01D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311344 -0.000627040 0.000732643 2 6 -0.000110627 -0.000866759 0.000496845 3 6 -0.000618669 -0.000588270 0.000521987 4 6 -0.000415442 0.000539867 -0.000024998 5 6 0.000939574 0.000744069 -0.000435249 6 6 0.000883771 0.000561486 -0.000285701 7 1 -0.000083033 0.000102020 -0.000007440 8 1 0.000088715 0.000128539 -0.000103487 9 1 0.000182634 0.000070102 -0.000051186 10 6 -0.000019609 -0.000634242 0.000037837 11 6 0.000701507 -0.000002027 0.000014841 12 6 0.000912653 0.000294257 0.000162543 13 6 -0.000266442 0.000488872 -0.000054433 14 6 -0.001571301 -0.000315949 -0.000635988 15 6 -0.000836236 -0.000010123 -0.000406333 16 1 0.000100909 -0.000024540 -0.000014599 17 1 0.000120731 -0.000044747 -0.000007727 18 1 0.000008146 0.000019012 -0.000012070 19 1 -0.000157034 -0.000140243 -0.000070651 20 1 -0.000005132 0.000115316 -0.000061469 21 1 0.000155026 0.000021359 -0.000013773 22 1 -0.000063914 0.000049288 0.000002018 23 1 -0.000035436 -0.000106007 0.000062281 24 1 -0.000224914 0.000041634 -0.000087436 25 1 -0.000035959 0.000129915 0.000032599 26 1 0.000133932 0.000084511 0.000049736 27 1 0.000049739 0.000033510 0.000017795 28 1 -0.000124999 -0.000049915 0.000072006 29 1 -0.000061143 0.000071080 -0.000046073 30 1 0.000041209 -0.000084976 0.000115478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571301 RMS 0.000375689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.007166043 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.13484 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240518 -0.969861 -0.736515 2 6 0 0.535205 0.162684 -0.518561 3 6 0 1.136667 1.377167 0.139079 4 6 0 2.633785 1.222177 0.458203 5 6 0 2.968473 -0.207588 0.902406 6 6 0 2.628333 -1.192572 -0.226073 7 1 0 3.232295 1.477932 -0.437732 8 1 0 4.034577 -0.288527 1.177570 9 1 0 2.733972 -2.234952 0.135365 10 6 0 -0.867953 0.183092 -0.916819 11 6 0 -1.799385 1.337976 -0.707101 12 6 0 -2.384844 1.004309 0.720105 13 6 0 -2.705637 -0.485999 1.044383 14 6 0 -1.775262 -1.581070 0.389707 15 6 0 -1.626369 -0.969107 -0.959209 16 1 0 -1.312814 2.324384 -0.704189 17 1 0 -1.657442 1.370076 1.468356 18 1 0 -2.670433 -0.620160 2.139066 19 1 0 -0.830724 -1.675466 0.952706 20 1 0 3.353254 -1.085733 -1.059735 21 1 0 2.390230 -0.464894 1.810448 22 1 0 2.926354 1.944753 1.241125 23 1 0 0.577225 1.589776 1.073486 24 1 0 -2.262017 -2.566654 0.400167 25 1 0 -3.743850 -0.698000 0.730562 26 1 0 -3.306792 1.595621 0.855395 27 1 0 -2.609434 1.383473 -1.455585 28 1 0 0.990263 2.259955 -0.515596 29 1 0 -2.457077 -1.087203 -1.644990 30 1 0 0.808506 -1.809942 -1.279905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351898 0.000000 3 C 2.507188 1.506392 0.000000 4 C 2.858946 2.545709 1.538579 0.000000 5 C 2.500590 2.842014 2.539613 1.534132 0.000000 6 C 1.495387 2.510668 2.993654 2.509836 1.536019 7 H 3.169880 3.001784 2.175896 1.107395 2.169457 8 H 3.454664 3.914851 3.500127 2.182186 1.104013 9 H 2.142670 3.318261 3.949532 3.473615 2.180263 10 C 2.409867 1.458724 2.561101 3.902890 4.263845 11 C 3.816803 2.620528 3.055807 4.585230 5.264195 12 C 4.377481 3.281663 3.588545 5.030178 5.491806 13 C 4.356358 3.656042 4.365119 5.636568 5.682711 14 C 3.276717 3.033791 4.158523 5.225187 4.965112 15 C 2.875523 2.479420 3.787560 4.995968 5.015785 16 H 4.168045 2.850014 2.758310 4.259303 5.226993 17 H 4.328387 3.195831 3.094200 4.410999 4.920205 18 H 4.866908 4.236973 4.741654 5.861249 5.787643 19 H 2.764305 2.721981 3.721718 4.543532 4.073217 20 H 2.140456 3.129347 3.523676 2.854509 2.183848 21 H 2.839691 3.042902 2.785334 2.175797 1.106848 22 H 3.904879 3.462638 2.177072 1.104844 2.179238 23 H 3.204341 2.138450 1.109637 2.177875 2.996306 24 H 4.013670 4.014698 5.212768 6.190919 5.759815 25 H 5.202898 4.539978 5.336255 6.665995 6.732409 26 H 5.458379 4.324581 4.506124 5.965540 6.529374 27 H 4.569176 3.501013 4.071396 5.583900 6.261361 28 H 3.247021 2.146074 1.108759 2.174036 3.465951 29 H 3.809371 3.432901 4.708611 5.972733 6.058015 30 H 1.089791 2.132039 3.504123 3.942894 3.463450 6 7 8 9 10 6 C 0.000000 7 H 2.746117 0.000000 8 H 2.182896 2.524527 0.000000 9 H 1.108311 3.789758 2.562486 0.000000 10 C 3.820157 4.326450 5.351980 4.464067 0.000000 11 C 5.122475 5.040829 6.342918 5.833257 1.498434 12 C 5.554591 5.754751 6.564272 6.085804 2.377998 13 C 5.528521 6.427498 6.744421 5.785715 2.769671 14 C 4.463381 5.926025 6.003801 4.563490 2.375392 15 C 4.323184 5.465030 6.088951 4.670442 1.380057 16 H 5.303793 4.630929 6.242028 6.153769 2.197326 17 H 5.273151 5.249222 5.935874 5.835890 2.778720 18 H 5.830820 6.773779 6.781712 5.985814 3.637662 19 H 3.686161 5.327791 5.064120 3.699747 2.636427 20 H 1.109917 2.640814 2.470885 1.769880 4.410094 21 H 2.175690 3.088358 1.770739 2.461131 4.298095 22 H 3.476247 1.769204 2.493940 4.327776 4.707116 23 H 3.692879 3.057071 3.936005 4.490008 2.833480 24 H 5.118184 6.873734 6.741017 5.013986 3.352458 25 H 6.462544 7.400419 7.802014 6.684210 3.429428 26 H 6.645999 6.666760 7.586139 7.189059 3.329252 27 H 5.965057 5.930493 7.339753 6.646511 2.182644 28 H 3.832368 2.375781 4.316182 4.865024 2.815546 29 H 5.280704 6.356599 7.123644 5.606602 2.160833 30 H 2.191685 4.170627 4.331446 2.427148 2.629550 11 12 13 14 15 11 C 0.000000 12 C 1.578294 0.000000 13 C 2.686237 1.558552 0.000000 14 C 3.118397 2.676741 1.579044 0.000000 15 C 2.327257 2.699954 2.326498 1.488704 0.000000 16 H 1.099892 2.218211 3.591060 4.082039 3.318198 17 H 2.180319 1.105793 2.173357 3.144301 3.371322 18 H 3.562820 2.175756 1.103436 2.187450 3.288030 19 H 3.574086 3.106539 2.222282 1.103644 2.188015 20 H 5.705121 6.360965 6.441828 5.352374 4.982003 21 H 5.209727 5.113583 5.153170 4.540448 4.904925 22 H 5.147463 5.418923 6.137311 5.938143 5.836038 23 H 2.980297 3.039984 3.884182 4.006995 3.941517 24 H 4.084875 3.587370 2.222822 1.099280 2.191827 25 H 3.161173 2.178271 1.105131 2.184339 2.722600 26 H 2.186333 1.103604 2.174913 3.557220 3.562926 27 H 1.103847 2.219873 3.123143 3.590190 2.597583 28 H 2.944292 3.807223 4.861427 4.818835 4.179760 29 H 2.682105 3.158056 2.766940 2.201992 1.083660 30 H 4.127782 4.702928 4.416372 3.084776 2.595855 16 17 18 19 20 16 H 0.000000 17 H 2.397796 0.000000 18 H 4.312490 2.331747 0.000000 19 H 4.356204 3.197606 2.430155 0.000000 20 H 5.790294 6.126117 6.836219 4.680104 0.000000 21 H 5.274088 4.457330 5.073697 3.546230 3.090438 22 H 4.679628 4.625265 6.221665 5.225400 3.828844 23 H 2.696669 2.279896 4.070204 3.557908 4.406281 24 H 5.103219 4.123637 2.641857 1.774293 5.987964 25 H 4.135608 3.028924 1.772616 3.080762 7.329692 26 H 2.634264 1.773963 2.638646 4.103705 7.430585 27 H 1.769501 3.075045 4.115797 4.280278 6.465858 28 H 2.311684 3.426119 5.361249 4.578148 4.132003 29 H 3.719324 4.046055 3.818734 3.120754 5.839733 30 H 4.682318 4.873023 5.020753 2.773033 2.654938 21 22 23 24 25 21 H 0.000000 22 H 2.533369 0.000000 23 H 2.837563 2.381705 0.000000 24 H 5.296195 6.926702 5.078441 0.000000 25 H 6.232771 7.192806 4.901348 2.407666 0.000000 26 H 6.133017 6.254821 3.890139 4.315475 2.338226 27 H 6.251405 6.183222 4.073519 4.378129 3.224697 28 H 3.846451 2.633225 1.773393 5.891697 5.719636 29 H 5.985291 6.819366 4.874763 2.531698 2.729563 30 H 3.723075 4.993858 4.141259 3.580973 5.099249 26 27 28 29 30 26 H 0.000000 27 H 2.423210 0.000000 28 H 4.559126 3.822252 0.000000 29 H 3.764504 2.482605 4.935904 0.000000 30 H 5.752655 4.680926 4.145029 3.364472 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7371126 0.6351415 0.5633974 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7430103104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000072 0.000325 -0.000099 Rot= 1.000000 -0.000077 -0.000037 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676598137239E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.81D-08 Max=6.04D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=9.54D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.20D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290995 -0.000564686 0.000674635 2 6 -0.000100017 -0.000789522 0.000473797 3 6 -0.000565725 -0.000548929 0.000522884 4 6 -0.000370879 0.000496793 -0.000055377 5 6 0.000890679 0.000700441 -0.000425245 6 6 0.000797254 0.000507685 -0.000253711 7 1 -0.000080314 0.000091632 -0.000011695 8 1 0.000082409 0.000120233 -0.000101253 9 1 0.000163049 0.000065187 -0.000044012 10 6 -0.000012718 -0.000583489 0.000046244 11 6 0.000639510 -0.000012552 0.000012806 12 6 0.000842978 0.000259541 0.000151837 13 6 -0.000286169 0.000450152 -0.000082667 14 6 -0.001458063 -0.000276381 -0.000575269 15 6 -0.000747673 -0.000013856 -0.000365712 16 1 0.000091413 -0.000023234 -0.000014357 17 1 0.000111878 -0.000046746 -0.000008506 18 1 -0.000002334 0.000016090 -0.000013734 19 1 -0.000148535 -0.000125781 -0.000062411 20 1 -0.000006615 0.000099966 -0.000055457 21 1 0.000149010 0.000023422 -0.000014029 22 1 -0.000054362 0.000046486 -0.000003228 23 1 -0.000028139 -0.000102674 0.000062440 24 1 -0.000205853 0.000040866 -0.000079802 25 1 -0.000033669 0.000121159 0.000021631 26 1 0.000127673 0.000077858 0.000047871 27 1 0.000045315 0.000028529 0.000016392 28 1 -0.000118210 -0.000046093 0.000074886 29 1 -0.000052144 0.000063759 -0.000043007 30 1 0.000039255 -0.000075854 0.000104049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458063 RMS 0.000346996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.007638533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.31322 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242472 -0.973791 -0.731743 2 6 0 0.534502 0.157079 -0.515113 3 6 0 1.132588 1.373207 0.142967 4 6 0 2.631215 1.225774 0.457682 5 6 0 2.974916 -0.202589 0.899260 6 6 0 2.633996 -1.188942 -0.227788 7 1 0 3.225860 1.485929 -0.439564 8 1 0 4.042811 -0.278445 1.168994 9 1 0 2.747847 -2.230807 0.132460 10 6 0 -0.867928 0.179010 -0.916457 11 6 0 -1.794854 1.337868 -0.707021 12 6 0 -2.378812 1.006120 0.721158 13 6 0 -2.707834 -0.482774 1.043706 14 6 0 -1.785682 -1.582967 0.385619 15 6 0 -1.631631 -0.969285 -0.961825 16 1 0 -1.305033 2.322653 -0.705381 17 1 0 -1.647257 1.366295 1.468148 18 1 0 -2.671054 -0.618822 2.138112 19 1 0 -0.841927 -1.686188 0.948343 20 1 0 3.353737 -1.077301 -1.065395 21 1 0 2.402559 -0.463176 1.810094 22 1 0 2.922045 1.948979 1.240723 23 1 0 0.574621 1.580906 1.079465 24 1 0 -2.280153 -2.564769 0.393395 25 1 0 -3.747969 -0.687879 0.731754 26 1 0 -3.296732 1.602906 0.859631 27 1 0 -2.605799 1.385813 -1.454323 28 1 0 0.979932 2.256727 -0.509340 29 1 0 -2.461902 -1.081985 -1.649112 30 1 0 0.811449 -1.816652 -1.271488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351672 0.000000 3 C 2.507108 1.506567 0.000000 4 C 2.860319 2.546496 1.538397 0.000000 5 C 2.501257 2.843490 2.539545 1.534062 0.000000 6 C 1.495526 2.510419 2.992707 2.510126 1.536019 7 H 3.173234 3.002491 2.175738 1.107399 2.169450 8 H 3.455170 3.915881 3.500012 2.182027 1.104042 9 H 2.143150 3.319676 3.949442 3.473806 2.180185 10 C 2.411816 1.458893 2.559404 3.902304 4.267306 11 C 3.817031 2.618586 3.048547 4.578119 5.263445 12 C 4.375462 3.276681 3.577567 5.021756 5.491367 13 C 4.358697 3.654050 4.359454 5.636312 5.691487 14 C 3.284709 3.036830 4.161027 5.234806 4.983229 15 C 2.883302 2.482012 3.787973 5.000514 5.027101 16 H 4.166176 2.847772 2.750116 4.248518 5.222039 17 H 4.320423 3.186786 3.079559 4.398421 4.914216 18 H 4.865980 4.232874 4.734604 5.860071 5.795255 19 H 2.770365 2.726517 3.729240 4.558836 4.095335 20 H 2.139971 3.126433 3.521169 2.854112 2.183687 21 H 2.840329 3.046464 2.786475 2.175742 1.106850 22 H 3.905659 3.463268 2.176864 1.104880 2.179137 23 H 3.202026 2.138123 1.109726 2.177684 2.995788 24 H 4.025672 4.019468 5.217007 6.204344 5.783731 25 H 5.208462 4.539625 5.330533 6.665671 6.742459 26 H 5.456759 4.319571 4.492799 5.953516 6.526482 27 H 4.571547 3.500485 4.065345 5.577426 6.261530 28 H 3.248790 2.146384 1.108791 2.173644 3.465884 29 H 3.817808 3.435065 4.707427 5.975297 6.068486 30 H 1.089734 2.131763 3.504142 3.944354 3.463803 6 7 8 9 10 6 C 0.000000 7 H 2.747742 0.000000 8 H 2.182833 2.523466 0.000000 9 H 1.108252 3.790756 2.561845 0.000000 10 C 3.822176 4.323721 5.354785 4.470042 0.000000 11 C 5.121439 5.030012 6.341153 5.837491 1.498669 12 C 5.554011 5.743678 6.564137 6.091543 2.376692 13 C 5.536291 6.425310 6.754899 5.800901 2.768656 14 C 4.479406 5.934189 6.023851 4.586575 2.375339 15 C 4.333894 5.467728 6.100569 4.687082 1.379812 16 H 5.298617 4.615166 6.235256 6.153195 2.197913 17 H 5.266361 5.234591 5.930559 5.834393 2.775490 18 H 5.836614 6.771113 6.791982 5.998802 3.635683 19 H 3.703050 5.341863 5.088329 3.721391 2.637635 20 H 1.109989 2.641621 2.470928 1.769897 4.407148 21 H 2.175606 3.088332 1.770751 2.461341 4.306109 22 H 3.476499 1.769204 2.494530 4.327725 4.706390 23 H 3.690798 3.057046 3.936183 4.488751 2.833719 24 H 5.140780 6.886083 6.768212 5.045830 3.352374 25 H 6.473119 7.398089 7.813774 6.703388 3.429684 26 H 6.644579 6.651751 7.583144 7.194656 3.328823 27 H 5.965669 5.920135 7.338634 6.652770 2.183087 28 H 3.832471 2.375540 4.315684 4.865737 2.810203 29 H 5.291481 6.356714 7.134331 5.624525 2.160473 30 H 2.192032 4.174747 4.331712 2.427392 2.632303 11 12 13 14 15 11 C 0.000000 12 C 1.578214 0.000000 13 C 2.685762 1.558557 0.000000 14 C 3.118529 2.677268 1.579199 0.000000 15 C 2.326912 2.700543 2.327458 1.488604 0.000000 16 H 1.099876 2.218394 3.591320 4.083525 3.318024 17 H 2.180356 1.105845 2.173484 3.144707 3.370452 18 H 3.562463 2.175685 1.103443 2.187394 3.288288 19 H 3.576760 3.108400 2.222366 1.103624 2.187767 20 H 5.698198 6.355669 6.445496 5.364212 4.987614 21 H 5.215161 5.119192 5.167578 4.563379 4.920811 22 H 5.139678 5.409068 6.135779 5.947145 5.839816 23 H 2.977416 3.030104 3.877444 4.007811 3.941813 24 H 4.083749 3.587257 2.222728 1.099316 2.191523 25 H 3.160441 2.178150 1.105108 2.184391 2.725121 26 H 2.186386 1.103588 2.175028 3.557773 3.564608 27 H 1.103808 2.220001 3.121246 3.587706 2.595774 28 H 2.929644 3.789368 4.849376 4.815893 4.175184 29 H 2.681078 3.159948 2.769623 2.201905 1.083704 30 H 4.130670 4.702813 4.418678 3.089612 2.604336 16 17 18 19 20 16 H 0.000000 17 H 2.399160 0.000000 18 H 4.313206 2.331888 0.000000 19 H 4.361201 3.199438 2.429099 0.000000 20 H 5.778705 6.115549 6.838915 4.693557 0.000000 21 H 5.275860 4.457006 5.086587 3.572823 3.090360 22 H 4.668526 4.611915 6.219458 5.240936 3.829217 23 H 2.696101 2.265806 4.061274 3.563384 4.403404 24 H 5.103436 4.124186 2.642641 1.774363 6.006775 25 H 4.134803 3.029010 1.772671 3.080359 7.335913 26 H 2.633280 1.773992 2.638573 4.105128 7.424148 27 H 1.769343 3.075715 4.114415 4.280331 6.460206 28 H 2.294307 3.406678 5.348597 4.581549 4.130362 29 H 3.717598 4.046608 3.821169 3.120281 5.844861 30 H 4.683355 4.866415 5.018764 2.770979 2.655624 21 22 23 24 25 21 H 0.000000 22 H 2.532299 0.000000 23 H 2.837860 2.381570 0.000000 24 H 5.324615 6.939362 5.080063 0.000000 25 H 6.248385 7.190352 4.894188 2.406592 0.000000 26 H 6.136286 6.240047 3.877653 4.315127 2.338304 27 H 6.257702 6.175555 4.071021 4.373466 3.222372 28 H 3.847274 2.632343 1.773503 5.889814 5.706494 29 H 6.001001 6.820907 4.874073 2.530517 2.734559 30 H 3.722858 4.994576 4.138413 3.590198 5.106408 26 27 28 29 30 26 H 0.000000 27 H 2.424644 0.000000 28 H 4.537778 3.809062 0.000000 29 H 3.768206 2.479653 4.928722 0.000000 30 H 5.754320 4.686875 4.147490 3.375968 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7385312 0.6345723 0.5627351 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7070111447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000069 0.000318 -0.000106 Rot= 1.000000 -0.000077 -0.000037 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674712327708E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.81D-08 Max=6.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=9.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270693 -0.000504464 0.000617498 2 6 -0.000089423 -0.000714272 0.000450332 3 6 -0.000513692 -0.000510114 0.000522319 4 6 -0.000327465 0.000454449 -0.000084386 5 6 0.000841544 0.000656224 -0.000414203 6 6 0.000714934 0.000454613 -0.000222833 7 1 -0.000077534 0.000081372 -0.000015608 8 1 0.000076000 0.000111905 -0.000098716 9 1 0.000144365 0.000060042 -0.000037069 10 6 -0.000006249 -0.000533094 0.000054056 11 6 0.000579461 -0.000020799 0.000011567 12 6 0.000769961 0.000226496 0.000139947 13 6 -0.000303501 0.000412305 -0.000108042 14 6 -0.001344131 -0.000238839 -0.000516209 15 6 -0.000662676 -0.000016900 -0.000326064 16 1 0.000082398 -0.000021846 -0.000013712 17 1 0.000102218 -0.000048032 -0.000009143 18 1 -0.000011960 0.000013590 -0.000015188 19 1 -0.000139549 -0.000111672 -0.000054438 20 1 -0.000007645 0.000085297 -0.000049688 21 1 0.000142757 0.000025269 -0.000014425 22 1 -0.000045178 0.000043782 -0.000008318 23 1 -0.000020883 -0.000099293 0.000062113 24 1 -0.000186938 0.000039656 -0.000072347 25 1 -0.000031421 0.000112253 0.000011504 26 1 0.000120732 0.000070939 0.000045374 27 1 0.000041191 0.000024134 0.000014896 28 1 -0.000111370 -0.000042619 0.000077660 29 1 -0.000043748 0.000056735 -0.000039823 30 1 0.000037113 -0.000067114 0.000092946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344131 RMS 0.000318947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.008209503 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.49159 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244444 -0.977602 -0.727002 2 6 0 0.533822 0.151569 -0.511547 3 6 0 1.128556 1.369197 0.147191 4 6 0 2.628767 1.229357 0.456887 5 6 0 2.981541 -0.197504 0.895923 6 6 0 2.639517 -1.185420 -0.229418 7 1 0 3.219144 1.493693 -0.441959 8 1 0 4.051247 -0.268256 1.159927 9 1 0 2.761204 -2.226663 0.129904 10 6 0 -0.867853 0.174966 -0.916002 11 6 0 -1.790391 1.337693 -0.706941 12 6 0 -2.372841 1.007834 0.722198 13 6 0 -2.710361 -0.479574 1.042775 14 6 0 -1.796115 -1.584743 0.381641 15 6 0 -1.636693 -0.969497 -0.964362 16 1 0 -1.297414 2.320889 -0.706600 17 1 0 -1.637047 1.362121 1.467924 18 1 0 -2.672608 -0.617614 2.136904 19 1 0 -0.853325 -1.696539 0.944304 20 1 0 3.354095 -1.069499 -1.070951 21 1 0 2.415356 -0.461166 1.809728 22 1 0 2.918223 1.953307 1.239797 23 1 0 0.572400 1.571578 1.086035 24 1 0 -2.298095 -2.562783 0.386734 25 1 0 -3.752213 -0.677713 0.732131 26 1 0 -3.286551 1.610242 0.863986 27 1 0 -2.602206 1.387968 -1.453086 28 1 0 0.969308 2.253635 -0.502345 29 1 0 -2.466360 -1.076952 -1.653284 30 1 0 0.814473 -1.823104 -1.263337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351456 0.000000 3 C 2.507012 1.506739 0.000000 4 C 2.861576 2.547211 1.538213 0.000000 5 C 2.501989 2.845023 2.539429 1.533993 0.000000 6 C 1.495664 2.510198 2.991807 2.510434 1.536018 7 H 3.176160 3.002847 2.175581 1.107403 2.169454 8 H 3.455694 3.916933 3.499858 2.181871 1.104072 9 H 2.143596 3.320946 3.949183 3.473980 2.180097 10 C 2.413696 1.459048 2.557776 3.901655 4.270789 11 C 3.817226 2.616683 3.041511 4.571125 5.262826 12 C 4.373429 3.271697 3.566651 5.013536 5.491122 13 C 4.361263 3.652256 4.353999 5.636488 5.700778 14 C 3.292827 3.039929 4.163464 5.244464 5.001492 15 C 2.890908 2.484545 3.788356 5.004903 5.038325 16 H 4.164313 2.845596 2.742264 4.237929 5.217264 17 H 4.312191 3.177485 3.064791 4.385999 4.908255 18 H 4.865680 4.229318 4.728132 5.859893 5.803958 19 H 2.776826 2.731150 3.736573 4.574211 4.117723 20 H 2.139480 3.123762 3.519110 2.853968 2.183522 21 H 2.841257 3.050235 2.787492 2.175682 1.106852 22 H 3.906414 3.463934 2.176667 1.104915 2.179047 23 H 3.199541 2.137798 1.109817 2.177518 2.994954 24 H 4.037671 4.024223 5.221091 6.217654 5.807614 25 H 5.213979 4.539222 5.324839 6.665552 6.752842 26 H 5.455097 4.314517 4.479405 5.941530 6.523644 27 H 4.573820 3.499978 4.059535 5.571017 6.261772 28 H 3.250703 2.146722 1.108823 2.173263 3.465879 29 H 3.825955 3.437138 4.706249 5.977642 6.078775 30 H 1.089680 2.131499 3.504144 3.945675 3.464270 6 7 8 9 10 6 C 0.000000 7 H 2.749325 0.000000 8 H 2.182762 2.522479 0.000000 9 H 1.108200 3.791805 2.561351 0.000000 10 C 3.824094 4.320567 5.357562 4.475689 0.000000 11 C 5.120373 5.018963 6.339480 5.841401 1.498906 12 C 5.553348 5.732505 6.564215 6.096818 2.375365 13 C 5.544176 6.423180 6.765923 5.815812 2.767682 14 C 4.495296 5.942046 6.044048 4.609186 2.375315 15 C 4.344276 5.469859 6.112037 4.703124 1.379583 16 H 5.293519 4.599303 6.228625 6.152427 2.198490 17 H 5.259272 5.219919 5.925342 5.832176 2.772021 18 H 5.842993 6.769113 6.803438 6.011938 3.633946 19 H 3.720055 5.355773 5.112857 3.742873 2.638840 20 H 1.110062 2.642687 2.470795 1.769916 4.404265 21 H 2.175524 3.088307 1.770760 2.461381 4.314363 22 H 3.476763 1.769210 2.495088 4.327663 4.705777 23 H 3.688418 3.057136 3.936092 4.486834 2.834256 24 H 5.163022 6.897946 6.795354 5.076953 3.352310 25 H 6.483561 7.395492 7.825896 6.722092 3.429714 26 H 6.643007 6.636500 7.580212 7.199726 3.328434 27 H 5.966184 5.909456 7.337530 6.658647 2.183533 28 H 3.832909 2.375483 4.315256 4.866590 2.804842 29 H 5.301806 6.356137 7.144743 5.641721 2.160118 30 H 2.192354 4.178306 4.332028 2.427703 2.634985 11 12 13 14 15 11 C 0.000000 12 C 1.578130 0.000000 13 C 2.685202 1.558548 0.000000 14 C 3.118602 2.677694 1.579348 0.000000 15 C 2.326589 2.701155 2.328387 1.488512 0.000000 16 H 1.099864 2.218585 3.591563 4.084964 3.317860 17 H 2.180401 1.105902 2.173614 3.144729 3.369341 18 H 3.562161 2.175623 1.103449 2.187356 3.288586 19 H 3.579283 3.109966 2.222450 1.103604 2.187524 20 H 5.691469 6.350472 6.449300 5.375888 4.992928 21 H 5.220903 5.125184 5.182811 4.586758 4.936909 22 H 5.132233 5.399739 6.135037 5.956443 5.843660 23 H 2.975273 3.020700 3.871126 4.008541 3.942243 24 H 4.082598 3.587120 2.222636 1.099351 2.191227 25 H 3.159358 2.178035 1.105086 2.184459 2.727389 26 H 2.186456 1.103569 2.175153 3.558367 3.566502 27 H 1.103768 2.220128 3.119091 3.585110 2.593975 28 H 2.914918 3.771138 4.837126 4.812706 4.170525 29 H 2.680114 3.161960 2.772207 2.201818 1.083747 30 H 4.133465 4.702715 4.421276 3.094825 2.612708 16 17 18 19 20 16 H 0.000000 17 H 2.400654 0.000000 18 H 4.314102 2.332225 0.000000 19 H 4.366054 3.200594 2.428202 0.000000 20 H 5.767497 6.104929 6.842199 4.707103 0.000000 21 H 5.277917 4.456812 5.100873 3.599914 3.090244 22 H 4.657808 4.599133 6.218668 5.256735 3.829739 23 H 2.696519 2.251970 4.053020 3.568385 4.400648 24 H 5.103626 4.124419 2.643300 1.774436 6.025114 25 H 4.133716 3.029232 1.772722 3.080028 7.341949 26 H 2.632190 1.774026 2.638292 4.106317 7.417760 27 H 1.769199 3.076443 4.112827 4.280215 6.454665 28 H 2.276900 3.386715 5.336034 4.584611 4.129618 29 H 3.715908 4.047071 3.823488 3.119813 5.849519 30 H 4.684304 4.859568 5.017428 2.769702 2.656052 21 22 23 24 25 21 H 0.000000 22 H 2.531280 0.000000 23 H 2.837652 2.381647 0.000000 24 H 5.353348 6.952177 5.081507 0.000000 25 H 6.264744 7.188513 4.887417 2.405669 0.000000 26 H 6.139780 6.225604 3.865528 4.314968 2.338582 27 H 6.264278 6.168174 4.069272 4.368736 3.219430 28 H 3.847971 2.631259 1.773608 5.887637 5.692934 29 H 6.016876 6.822472 4.873668 2.529364 2.739163 30 H 3.723094 4.995271 4.135458 3.599715 5.113554 26 27 28 29 30 26 H 0.000000 27 H 2.426222 0.000000 28 H 4.515877 3.795919 0.000000 29 H 3.772316 2.476765 4.921513 0.000000 30 H 5.756020 4.692620 4.150047 3.387132 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7401045 0.6339801 0.5620483 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6709674110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000065 0.000309 -0.000114 Rot= 1.000000 -0.000077 -0.000037 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672982218755E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.08D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.81D-08 Max=5.98D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=9.12D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.53D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250471 -0.000446655 0.000561578 2 6 -0.000078905 -0.000641315 0.000426649 3 6 -0.000462624 -0.000471871 0.000520024 4 6 -0.000285441 0.000413015 -0.000111708 5 6 0.000792382 0.000611562 -0.000402205 6 6 0.000637017 0.000402639 -0.000193265 7 1 -0.000074707 0.000071298 -0.000019084 8 1 0.000069505 0.000103580 -0.000095899 9 1 0.000126651 0.000054727 -0.000030410 10 6 -0.000000213 -0.000483280 0.000061363 11 6 0.000521637 -0.000026837 0.000011086 12 6 0.000693910 0.000195311 0.000126907 13 6 -0.000318177 0.000375381 -0.000130376 14 6 -0.001230226 -0.000203525 -0.000459133 15 6 -0.000581510 -0.000019221 -0.000287569 16 1 0.000073889 -0.000020381 -0.000012682 17 1 0.000091822 -0.000048554 -0.000009600 18 1 -0.000020631 0.000011509 -0.000016462 19 1 -0.000130141 -0.000098020 -0.000046775 20 1 -0.000008266 0.000071382 -0.000044187 21 1 0.000136311 0.000026882 -0.000014972 22 1 -0.000036447 0.000041149 -0.000013211 23 1 -0.000013663 -0.000095826 0.000061199 24 1 -0.000168305 0.000038009 -0.000065116 25 1 -0.000029200 0.000103231 0.000002308 26 1 0.000113076 0.000063821 0.000042255 27 1 0.000037392 0.000020315 0.000013303 28 1 -0.000104437 -0.000039573 0.000080288 29 1 -0.000035965 0.000050046 -0.000036543 30 1 0.000034795 -0.000058798 0.000082235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230226 RMS 0.000291673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.008912276 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.66996 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246430 -0.981285 -0.722298 2 6 0 0.533168 0.146169 -0.507851 3 6 0 1.124586 1.365134 0.151784 4 6 0 2.626461 1.232920 0.455784 5 6 0 2.988362 -0.192332 0.892378 6 6 0 2.644893 -1.182027 -0.230956 7 1 0 3.212128 1.501182 -0.444984 8 1 0 4.059900 -0.257968 1.150336 9 1 0 2.774001 -2.222544 0.127736 10 6 0 -0.867722 0.170975 -0.915440 11 6 0 -1.786003 1.337458 -0.706857 12 6 0 -2.366986 1.009445 0.723209 13 6 0 -2.713246 -0.476405 1.041569 14 6 0 -1.806535 -1.586388 0.377790 15 6 0 -1.641533 -0.969743 -0.966807 16 1 0 -1.289959 2.319100 -0.707810 17 1 0 -1.626916 1.357572 1.467694 18 1 0 -2.675167 -0.616526 2.135427 19 1 0 -0.864890 -1.706465 0.940623 20 1 0 3.354342 -1.062396 -1.076395 21 1 0 2.428649 -0.458843 1.809340 22 1 0 2.914951 1.957753 1.238279 23 1 0 0.570618 1.561747 1.093252 24 1 0 -2.315781 -2.560713 0.380204 25 1 0 -3.756596 -0.667539 0.731636 26 1 0 -3.276322 1.617593 0.868402 27 1 0 -2.598638 1.389954 -1.451894 28 1 0 0.958370 2.250692 -0.494526 29 1 0 -2.470432 -1.072118 -1.657494 30 1 0 0.817567 -1.829273 -1.255485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351252 0.000000 3 C 2.506900 1.506908 0.000000 4 C 2.862702 2.547842 1.538026 0.000000 5 C 2.502789 2.846613 2.539260 1.533927 0.000000 6 C 1.495798 2.510011 2.990962 2.510761 1.536017 7 H 3.178602 3.002806 2.175425 1.107408 2.169470 8 H 3.456235 3.918004 3.499662 2.181719 1.104103 9 H 2.144004 3.322063 3.948744 3.474135 2.179997 10 C 2.415501 1.459190 2.556223 3.900935 4.274293 11 C 3.817389 2.614828 3.034726 4.564263 5.262354 12 C 4.371415 3.266748 3.555856 5.005593 5.491142 13 C 4.364077 3.650685 4.348786 5.637145 5.710629 14 C 3.301052 3.043078 4.165817 5.254145 5.019884 15 C 2.898318 2.487010 3.788708 5.009117 5.049442 16 H 4.162454 2.843485 2.734773 4.227539 5.212670 17 H 4.303770 3.168003 3.049990 4.373868 4.902447 18 H 4.866063 4.226350 4.722281 5.860794 5.813835 19 H 2.783679 2.735853 3.743661 4.589617 4.140347 20 H 2.138985 3.121361 3.517547 2.854095 2.183350 21 H 2.842496 3.054221 2.788362 2.175616 1.106854 22 H 3.907143 3.464636 2.176482 1.104947 2.178968 23 H 3.196867 2.137475 1.109909 2.177380 2.993765 24 H 4.049624 4.028940 5.224995 6.230820 5.831422 25 H 5.219448 4.538780 5.319204 6.665678 6.763588 26 H 5.453419 4.309452 4.466013 5.929677 6.520941 27 H 4.575985 3.499490 4.053986 5.564670 6.262094 28 H 3.252773 2.147090 1.108855 2.172896 3.465940 29 H 3.833785 3.439114 4.705086 5.979754 6.088867 30 H 1.089631 2.131246 3.504127 3.946842 3.464858 6 7 8 9 10 6 C 0.000000 7 H 2.750850 0.000000 8 H 2.182682 2.521581 0.000000 9 H 1.108154 3.792901 2.561016 0.000000 10 C 3.825911 4.316939 5.360306 4.480992 0.000000 11 C 5.119289 5.007664 6.337912 5.844980 1.499143 12 C 5.552649 5.721275 6.564574 6.101646 2.374025 13 C 5.552195 6.421117 6.777540 5.830435 2.766757 14 C 4.511019 5.949540 6.064371 4.631256 2.375318 15 C 4.354306 5.471361 6.123337 4.718524 1.379369 16 H 5.288510 4.583324 6.222136 6.151458 2.199053 17 H 5.251983 5.205316 5.920352 5.829304 2.768342 18 H 5.850008 6.767825 6.816164 6.025242 3.632465 19 H 3.737139 5.369449 5.137672 3.764126 2.640030 20 H 1.110133 2.644019 2.470475 1.769935 4.401470 21 H 2.175446 3.088286 1.770767 2.461240 4.322865 22 H 3.477039 1.769221 2.495608 4.327592 4.705284 23 H 3.685708 3.057354 3.935697 4.484192 2.835122 24 H 5.184841 6.909248 6.822393 5.107247 3.352266 25 H 6.493870 7.392625 7.838410 6.740284 3.429513 26 H 6.641329 6.621066 7.577425 7.204279 3.328085 27 H 5.966606 5.898410 7.336442 6.664130 2.183979 28 H 3.833717 2.375636 4.314909 4.867604 2.799465 29 H 5.311651 6.354805 7.154857 5.658144 2.159769 30 H 2.192648 4.181240 4.332401 2.428085 2.637579 11 12 13 14 15 11 C 0.000000 12 C 1.578044 0.000000 13 C 2.684561 1.558524 0.000000 14 C 3.118614 2.678016 1.579491 0.000000 15 C 2.326289 2.701781 2.329276 1.488427 0.000000 16 H 1.099855 2.218783 3.591785 4.086345 3.317706 17 H 2.180455 1.105963 2.173744 3.144369 3.367997 18 H 3.561915 2.175572 1.103453 2.187337 3.288923 19 H 3.581634 3.111226 2.222534 1.103583 2.187286 20 H 5.684981 6.345446 6.453277 5.387381 4.997935 21 H 5.226972 5.131633 5.198929 4.610584 4.953220 22 H 5.125163 5.391052 6.135179 5.966055 5.847579 23 H 2.973947 3.011891 3.865294 4.009177 3.942829 24 H 4.081434 3.586963 2.222549 1.099384 2.190943 25 H 3.157928 2.177926 1.105066 2.184543 2.729383 26 H 2.186542 1.103548 2.175286 3.558998 3.568590 27 H 1.103727 2.220254 3.116696 3.582427 2.592206 28 H 2.900115 3.752541 4.824667 4.809243 4.165783 29 H 2.679218 3.164072 2.774666 2.201729 1.083791 30 H 4.136153 4.702651 4.424179 3.100402 2.620935 16 17 18 19 20 16 H 0.000000 17 H 2.402269 0.000000 18 H 4.315170 2.332758 0.000000 19 H 4.370719 3.201064 2.427473 0.000000 20 H 5.756727 6.094388 6.846136 4.720710 0.000000 21 H 5.280252 4.456870 5.116653 3.627482 3.090089 22 H 4.647484 4.587092 6.219422 5.272787 3.830414 23 H 2.697992 2.238538 4.045507 3.572841 4.398024 24 H 5.103789 4.124334 2.643829 1.774512 6.042924 25 H 4.132350 3.029586 1.772771 3.079774 7.347811 26 H 2.631006 1.774064 2.637807 4.107260 7.411497 27 H 1.769071 3.077221 4.111045 4.279934 6.449263 28 H 2.259459 3.366256 5.323550 4.587267 4.129868 29 H 3.714266 4.047433 3.825666 3.119354 5.853696 30 H 4.685148 4.852545 5.016795 2.769230 2.656200 21 22 23 24 25 21 H 0.000000 22 H 2.530323 0.000000 23 H 2.836872 2.381963 0.000000 24 H 5.382370 6.965155 5.082757 0.000000 25 H 6.281899 7.187377 4.881114 2.404904 0.000000 26 H 6.143586 6.211633 3.853911 4.315000 2.339059 27 H 6.271150 6.161095 4.068350 4.363985 3.215891 28 H 3.848519 2.629950 1.773707 5.885137 5.678948 29 H 6.032913 6.824072 4.873585 2.528249 2.743327 30 H 3.723818 4.995943 4.132381 3.609481 5.120669 26 27 28 29 30 26 H 0.000000 27 H 2.427931 0.000000 28 H 4.493440 3.782820 0.000000 29 H 3.776791 2.473966 4.914290 0.000000 30 H 5.757753 4.698134 4.152710 3.397916 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7418463 0.6333610 0.5613333 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6346047006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000061 0.000300 -0.000122 Rot= 1.000000 -0.000076 -0.000037 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671402790869E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.16D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.81D-08 Max=5.95D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=8.92D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.67D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230368 -0.000391559 0.000507286 2 6 -0.000068528 -0.000570973 0.000402951 3 6 -0.000412577 -0.000434252 0.000515712 4 6 -0.000245053 0.000372695 -0.000136989 5 6 0.000743453 0.000566625 -0.000389337 6 6 0.000563718 0.000352169 -0.000165222 7 1 -0.000071853 0.000061475 -0.000022014 8 1 0.000062947 0.000095287 -0.000092832 9 1 0.000109986 0.000049312 -0.000024092 10 6 0.000005400 -0.000434293 0.000068249 11 6 0.000466304 -0.000030766 0.000011296 12 6 0.000615238 0.000166177 0.000112764 13 6 -0.000329931 0.000339422 -0.000149462 14 6 -0.001117175 -0.000170657 -0.000404410 15 6 -0.000504487 -0.000020773 -0.000250427 16 1 0.000065909 -0.000018848 -0.000011292 17 1 0.000080795 -0.000048267 -0.000009833 18 1 -0.000028241 0.000009828 -0.000017584 19 1 -0.000120390 -0.000084931 -0.000039474 20 1 -0.000008532 0.000058306 -0.000038973 21 1 0.000129723 0.000028246 -0.000015681 22 1 -0.000028260 0.000038555 -0.000017868 23 1 -0.000006473 -0.000092230 0.000059590 24 1 -0.000150103 0.000035940 -0.000058160 25 1 -0.000026996 0.000094128 -0.000005858 26 1 0.000104672 0.000056587 0.000038541 27 1 0.000033935 0.000017053 0.000011608 28 1 -0.000097362 -0.000037040 0.000082721 29 1 -0.000028806 0.000043732 -0.000033200 30 1 0.000032318 -0.000050947 0.000071988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117175 RMS 0.000265322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009792106 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.84833 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248430 -0.984824 -0.717642 2 6 0 0.532547 0.140893 -0.504015 3 6 0 1.120694 1.361015 0.156782 4 6 0 2.624320 1.236454 0.454337 5 6 0 2.995396 -0.187080 0.888605 6 6 0 2.650114 -1.178787 -0.232394 7 1 0 3.204796 1.508350 -0.448705 8 1 0 4.068784 -0.247594 1.140181 9 1 0 2.786191 -2.218476 0.126000 10 6 0 -0.867530 0.167054 -0.914756 11 6 0 -1.781699 1.337170 -0.706759 12 6 0 -2.361319 1.010947 0.724172 13 6 0 -2.716522 -0.473277 1.040070 14 6 0 -1.816910 -1.587896 0.374081 15 6 0 -1.646128 -0.970021 -0.969144 16 1 0 -1.282672 2.317292 -0.708964 17 1 0 -1.616999 1.352677 1.467476 18 1 0 -2.678797 -0.615547 2.133664 19 1 0 -0.876589 -1.715906 0.937340 20 1 0 3.354490 -1.056064 -1.081716 21 1 0 2.442468 -0.456184 1.808922 22 1 0 2.912296 1.962329 1.236096 23 1 0 0.569341 1.551371 1.101175 24 1 0 -2.333133 -2.558580 0.373823 25 1 0 -3.761136 -0.657404 0.730214 26 1 0 -3.266148 1.624916 0.872804 27 1 0 -2.595074 1.391795 -1.450772 28 1 0 0.947104 2.247911 -0.485799 29 1 0 -2.474093 -1.067498 -1.661726 30 1 0 0.820720 -1.835131 -1.247965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351060 0.000000 3 C 2.506769 1.507072 0.000000 4 C 2.863683 2.548373 1.537837 0.000000 5 C 2.503660 2.848260 2.539030 1.533863 0.000000 6 C 1.495929 2.509865 2.990180 2.511106 1.536015 7 H 3.180505 3.002318 2.175271 1.107413 2.169500 8 H 3.456792 3.919091 3.499418 2.181572 1.104135 9 H 2.144373 3.323018 3.948111 3.474270 2.179886 10 C 2.417223 1.459318 2.554755 3.900134 4.277818 11 C 3.817520 2.613029 3.028227 4.557553 5.262049 12 C 4.369464 3.261885 3.545264 4.998025 5.491512 13 C 4.367159 3.649363 4.343852 5.638338 5.721089 14 C 3.309360 3.046262 4.168070 5.263830 5.038384 15 C 2.905502 2.489398 3.789029 5.013138 5.060433 16 H 4.160592 2.841433 2.727664 4.217353 5.208261 17 H 4.295269 3.158440 3.035285 4.362195 4.896952 18 H 4.867178 4.224013 4.717096 5.862858 5.824966 19 H 2.790905 2.740596 3.750447 4.605006 4.163166 20 H 2.138484 3.119264 3.516531 2.854513 2.183174 21 H 2.844066 3.058427 2.789062 2.175545 1.106856 22 H 3.907844 3.465374 2.176312 1.104976 2.178902 23 H 3.193985 2.137156 1.110001 2.177271 2.992180 24 H 4.061477 4.033593 5.228695 6.243805 5.855104 25 H 5.224867 4.538316 5.313671 6.666097 6.774734 26 H 5.451759 4.304421 4.452720 5.918077 6.518475 27 H 4.578026 3.499017 4.048717 5.558385 6.262499 28 H 3.255015 2.147491 1.108887 2.172546 3.466075 29 H 3.841264 3.440986 4.703949 5.981615 6.098740 30 H 1.089587 2.131003 3.504089 3.947839 3.465576 6 7 8 9 10 6 C 0.000000 7 H 2.752302 0.000000 8 H 2.182592 2.520788 0.000000 9 H 1.108114 3.794041 2.560857 0.000000 10 C 3.827627 4.312786 5.363012 4.485934 0.000000 11 C 5.118206 4.996101 6.336467 5.848224 1.499379 12 C 5.551974 5.710051 6.565304 6.106049 2.372687 13 C 5.560368 6.419136 6.789796 5.844749 2.765888 14 C 4.526531 5.956613 6.084794 4.652710 2.375346 15 C 4.363952 5.472170 6.134442 4.733226 1.379171 16 H 5.283606 4.567219 6.215791 6.150285 2.199595 17 H 5.244628 5.190924 5.915752 5.825871 2.764495 18 H 5.857710 6.767292 6.830246 6.038724 3.631255 19 H 3.754252 5.382811 5.162732 3.785077 2.641189 20 H 1.110205 2.645625 2.469953 1.769956 4.398790 21 H 2.175373 3.088271 1.770771 2.460904 4.331621 22 H 3.477328 1.769240 2.496082 4.327511 4.704919 23 H 3.682633 3.057711 3.934958 4.480752 2.836355 24 H 5.206158 6.919908 6.849271 5.136591 3.352239 25 H 6.504043 7.389489 7.851348 6.757922 3.429083 26 H 6.639606 6.605535 7.574894 7.208341 3.327777 27 H 5.966937 5.886953 7.335369 6.669204 2.184425 28 H 3.834934 2.376027 4.314655 4.868794 2.794077 29 H 5.320984 6.352652 7.164647 5.673738 2.159427 30 H 2.192909 4.183479 4.332832 2.428540 2.640069 11 12 13 14 15 11 C 0.000000 12 C 1.577956 0.000000 13 C 2.683845 1.558487 0.000000 14 C 3.118568 2.678232 1.579626 0.000000 15 C 2.326017 2.702416 2.330115 1.488351 0.000000 16 H 1.099851 2.218986 3.591980 4.087651 3.317563 17 H 2.180519 1.106025 2.173875 3.143636 3.366436 18 H 3.561726 2.175533 1.103454 2.187337 3.289297 19 H 3.583791 3.112168 2.222619 1.103562 2.187056 20 H 5.678785 6.340681 6.457461 5.398663 5.002625 21 H 5.233389 5.138631 5.215995 4.634851 4.969739 22 H 5.118505 5.383141 6.136301 5.975998 5.851580 23 H 2.973533 3.003824 3.860030 4.009720 3.943595 24 H 4.080270 3.586790 2.222467 1.099415 2.190674 25 H 3.156166 2.177824 1.105048 2.184642 2.731081 26 H 2.186643 1.103524 2.175426 3.559659 3.570845 27 H 1.103684 2.220376 3.114087 3.579691 2.590490 28 H 2.885244 3.733600 4.811995 4.805474 4.160957 29 H 2.678395 3.166253 2.776971 2.201639 1.083834 30 H 4.138718 4.702643 4.427396 3.106324 2.628973 16 17 18 19 20 16 H 0.000000 17 H 2.403986 0.000000 18 H 4.316393 2.333480 0.000000 19 H 4.375147 3.200852 2.426919 0.000000 20 H 5.746455 6.084087 6.850787 4.734343 0.000000 21 H 5.282858 4.457335 5.134025 3.655502 3.089892 22 H 4.637566 4.575994 6.221848 5.289075 3.831251 23 H 2.700591 2.225700 4.038809 3.576682 4.395541 24 H 5.103922 4.123937 2.644220 1.774590 6.060132 25 H 4.130718 3.030067 1.772817 3.079600 7.353513 26 H 2.629744 1.774103 2.637124 4.107949 7.405447 27 H 1.768961 3.078041 4.109089 4.279494 6.444030 28 H 2.241989 3.345348 5.311134 4.589447 4.131208 29 H 3.712686 4.047686 3.827681 3.118909 5.857382 30 H 4.685872 4.845432 5.016913 2.769590 2.656044 21 22 23 24 25 21 H 0.000000 22 H 2.529441 0.000000 23 H 2.835452 2.382546 0.000000 24 H 5.411649 6.978299 5.083807 0.000000 25 H 6.299905 7.187044 4.875380 2.404304 0.000000 26 H 6.147812 6.198306 3.842986 4.315221 2.339728 27 H 6.278333 6.154340 4.068344 4.359268 3.211793 28 H 3.848895 2.628395 1.773798 5.882283 5.664544 29 H 6.049105 6.825716 4.873867 2.527183 2.747004 30 H 3.725066 4.996593 4.129170 3.619443 5.127732 26 27 28 29 30 26 H 0.000000 27 H 2.429752 0.000000 28 H 4.470505 3.769766 0.000000 29 H 3.781571 2.471286 4.907069 0.000000 30 H 5.759520 4.703385 4.155490 3.408262 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437710 0.6327103 0.5605858 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5975551256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000056 0.000289 -0.000130 Rot= 1.000000 -0.000075 -0.000037 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669968197298E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.24D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.81D-08 Max=5.93D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.74D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.79D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210458 -0.000339503 0.000455085 2 6 -0.000058383 -0.000503613 0.000379475 3 6 -0.000363612 -0.000397293 0.000509095 4 6 -0.000206575 0.000333743 -0.000159851 5 6 0.000695057 0.000521610 -0.000375688 6 6 0.000495253 0.000303638 -0.000138942 7 1 -0.000068988 0.000051962 -0.000024272 8 1 0.000056373 0.000087064 -0.000089554 9 1 0.000094451 0.000043881 -0.000018183 10 6 0.000010599 -0.000386409 0.000074775 11 6 0.000413715 -0.000032731 0.000012103 12 6 0.000534497 0.000139271 0.000097595 13 6 -0.000338502 0.000304468 -0.000165107 14 6 -0.001005926 -0.000140457 -0.000352448 15 6 -0.000431956 -0.000021509 -0.000214862 16 1 0.000058479 -0.000017256 -0.000009576 17 1 0.000069286 -0.000047127 -0.000009793 18 1 -0.000034684 0.000008523 -0.000018582 19 1 -0.000110397 -0.000072521 -0.000032593 20 1 -0.000008502 0.000046160 -0.000034049 21 1 0.000123037 0.000029343 -0.000016569 22 1 -0.000020716 0.000035954 -0.000022253 23 1 0.000000685 -0.000088461 0.000057170 24 1 -0.000132495 0.000033478 -0.000051532 25 1 -0.000024803 0.000084986 -0.000012897 26 1 0.000095494 0.000049348 0.000034277 27 1 0.000030832 0.000014324 0.000009814 28 1 -0.000090094 -0.000035104 0.000084906 29 1 -0.000022286 0.000037832 -0.000029835 30 1 0.000029703 -0.000043601 0.000062290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005926 RMS 0.000240060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010912845 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 8.02669 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250439 -0.988205 -0.713040 2 6 0 0.531968 0.135761 -0.500023 3 6 0 1.116906 1.356839 0.162217 4 6 0 2.622372 1.239948 0.452507 5 6 0 3.002661 -0.181755 0.884582 6 6 0 2.655173 -1.175727 -0.233724 7 1 0 3.197135 1.515145 -0.453192 8 1 0 4.077915 -0.237153 1.129420 9 1 0 2.797723 -2.214490 0.124739 10 6 0 -0.867271 0.163225 -0.913929 11 6 0 -1.777487 1.336841 -0.706639 12 6 0 -2.355929 1.012335 0.725061 13 6 0 -2.720221 -0.470204 1.038257 14 6 0 -1.827200 -1.589258 0.370535 15 6 0 -1.650452 -0.970326 -0.971356 16 1 0 -1.275556 2.315477 -0.710007 17 1 0 -1.607463 1.347486 1.467290 18 1 0 -2.683558 -0.614666 2.131600 19 1 0 -0.888380 -1.724799 0.934494 20 1 0 3.354551 -1.050583 -1.086906 21 1 0 2.456845 -0.453169 1.808462 22 1 0 2.910329 1.967047 1.233173 23 1 0 0.568646 1.540413 1.109855 24 1 0 -2.350066 -2.556408 0.367613 25 1 0 -3.765847 -0.647373 0.727815 26 1 0 -3.256163 1.632152 0.877094 27 1 0 -2.591487 1.393515 -1.449751 28 1 0 0.935506 2.245305 -0.476080 29 1 0 -2.477316 -1.063104 -1.665963 30 1 0 0.823915 -1.840645 -1.240810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350880 0.000000 3 C 2.506619 1.507231 0.000000 4 C 2.864501 2.548790 1.537647 0.000000 5 C 2.504604 2.849961 2.538732 1.533802 0.000000 6 C 1.496057 2.509764 2.989469 2.511469 1.536013 7 H 3.181809 3.001334 2.175119 1.107419 2.169546 8 H 3.457363 3.920191 3.499124 2.181432 1.104167 9 H 2.144700 3.323802 3.947271 3.474381 2.179764 10 C 2.418851 1.459431 2.553382 3.899241 4.281358 11 C 3.817620 2.611296 3.022056 4.551018 5.261933 12 C 4.367629 3.257171 3.534976 4.990949 5.492339 13 C 4.370527 3.648319 4.339248 5.640125 5.732207 14 C 3.317719 3.049464 4.170208 5.273501 5.056962 15 C 2.912424 2.491694 3.789321 5.016944 5.071274 16 H 4.158723 2.839436 2.720962 4.207380 5.204040 17 H 4.286827 3.148930 3.020842 4.351189 4.891970 18 H 4.869070 4.222344 4.712624 5.866160 5.837427 19 H 2.798479 2.745343 3.756870 4.620326 4.186129 20 H 2.137980 3.117502 3.516112 2.855243 2.182992 21 H 2.845988 3.062857 2.789568 2.175467 1.106858 22 H 3.908516 3.466148 2.176159 1.105003 2.178852 23 H 3.190877 2.136844 1.110092 2.177194 2.990158 24 H 4.073169 4.038154 5.232168 6.256570 5.878599 25 H 5.230234 4.537851 5.308299 6.666866 6.786316 26 H 5.450161 4.299485 4.439659 5.906883 6.516379 27 H 4.579927 3.498556 4.043756 5.552161 6.262993 28 H 3.257440 2.147927 1.108918 2.172218 3.466288 29 H 3.848354 3.442743 4.702850 5.983208 6.108372 30 H 1.089549 2.130769 3.504031 3.948648 3.466431 6 7 8 9 10 6 C 0.000000 7 H 2.753667 0.000000 8 H 2.182494 2.520115 0.000000 9 H 1.108082 3.795222 2.560887 0.000000 10 C 3.829240 4.308057 5.365672 4.490495 0.000000 11 C 5.117141 4.984265 6.335164 5.851128 1.499613 12 C 5.551399 5.698914 6.566512 6.110067 2.371366 13 C 5.568712 6.417252 6.802740 5.858733 2.765083 14 C 4.541784 5.963202 6.105283 4.673462 2.375396 15 C 4.373180 5.472217 6.145323 4.747171 1.378989 16 H 5.278824 4.550984 6.209595 6.148903 2.200106 17 H 5.237377 5.176922 5.911747 5.822008 2.760536 18 H 5.866140 6.767554 6.845758 6.052386 3.630325 19 H 3.771337 5.395770 5.187984 3.805635 2.642299 20 H 1.110275 2.647514 2.469216 1.769978 4.396252 21 H 2.175304 3.088263 1.770771 2.460361 4.340633 22 H 3.477632 1.769265 2.496501 4.327420 4.704687 23 H 3.679160 3.058219 3.933839 4.476443 2.837993 24 H 5.226883 6.929841 6.875917 5.164846 3.352228 25 H 6.514078 7.386093 7.864742 6.774955 3.428430 26 H 6.637921 6.590023 7.572758 7.211951 3.327508 27 H 5.967174 5.875038 7.334312 6.673853 2.184866 28 H 3.836593 2.376683 4.314506 4.870175 2.788686 29 H 5.329769 6.349612 7.174080 5.688439 2.159094 30 H 2.193135 4.184954 4.333324 2.429074 2.642434 11 12 13 14 15 11 C 0.000000 12 C 1.577867 0.000000 13 C 2.683062 1.558436 0.000000 14 C 3.118466 2.678344 1.579753 0.000000 15 C 2.325776 2.703049 2.330895 1.488284 0.000000 16 H 1.099852 2.219190 3.592145 4.088867 3.317432 17 H 2.180593 1.106089 2.174005 3.142550 3.364684 18 H 3.561593 2.175505 1.103454 2.187357 3.289702 19 H 3.585731 3.112790 2.222704 1.103542 2.186835 20 H 5.672937 6.336280 6.461889 5.409700 5.006981 21 H 5.240175 5.146285 5.234072 4.659546 4.986455 22 H 5.112304 5.376163 6.138507 5.986287 5.855667 23 H 2.974127 2.996677 3.855432 4.010176 3.944572 24 H 4.079124 3.586604 2.222391 1.099444 2.190423 25 H 3.154098 2.177729 1.105033 2.184754 2.732467 26 H 2.186755 1.103498 2.175571 3.560339 3.573229 27 H 1.103641 2.220494 3.111303 3.576941 2.588851 28 H 2.870330 3.714363 4.799119 4.801371 4.156051 29 H 2.677649 3.168466 2.779090 2.201548 1.083877 30 H 4.141141 4.702717 4.430932 3.112562 2.636770 16 17 18 19 20 16 H 0.000000 17 H 2.405783 0.000000 18 H 4.317747 2.334379 0.000000 19 H 4.379283 3.199981 2.426545 0.000000 20 H 5.736751 6.074227 6.856207 4.747957 0.000000 21 H 5.285727 4.458402 5.153081 3.683937 3.089650 22 H 4.628065 4.566082 6.226073 5.305575 3.832257 23 H 2.704386 2.213692 4.033009 3.579844 4.393209 24 H 5.104028 4.123243 2.644471 1.774670 6.076660 25 H 4.128845 3.030661 1.772860 3.079509 7.359067 26 H 2.628427 1.774142 2.636257 4.108382 7.399723 27 H 1.768872 3.078888 4.106987 4.278911 6.438994 28 H 2.224510 3.324072 5.298778 4.591078 4.133735 29 H 3.711185 4.047822 3.829506 3.118483 5.860558 30 H 4.686457 4.838345 5.017822 2.770799 2.655561 21 22 23 24 25 21 H 0.000000 22 H 2.528646 0.000000 23 H 2.833322 2.383422 0.000000 24 H 5.441145 6.991609 5.084658 0.000000 25 H 6.318814 7.187621 4.870338 2.403871 0.000000 26 H 6.152598 6.185836 3.832983 4.315624 2.340576 27 H 6.285845 6.147926 4.069350 4.354651 3.207201 28 H 3.849073 2.626575 1.773879 5.879051 5.649749 29 H 6.065443 6.827410 4.874562 2.526179 2.750149 30 H 3.726877 4.997222 4.125814 3.629532 5.134715 26 27 28 29 30 26 H 0.000000 27 H 2.431656 0.000000 28 H 4.447148 3.756762 0.000000 29 H 3.786575 2.468757 4.899872 0.000000 30 H 5.761325 4.708335 4.158395 3.418106 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7458933 0.6320226 0.5598007 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5593329733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000050 0.000277 -0.000140 Rot= 1.000000 -0.000074 -0.000037 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.668671685769E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.63D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.32D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.81D-08 Max=5.91D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.58D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.90D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190804 -0.000290813 0.000405477 2 6 -0.000048529 -0.000439600 0.000356455 3 6 -0.000315842 -0.000361056 0.000499855 4 6 -0.000170260 0.000296397 -0.000179863 5 6 0.000647491 0.000476775 -0.000361376 6 6 0.000431898 0.000257540 -0.000114619 7 1 -0.000066148 0.000042856 -0.000025746 8 1 0.000049784 0.000078947 -0.000086088 9 1 0.000080128 0.000038522 -0.000012748 10 6 0.000015347 -0.000339965 0.000081005 11 6 0.000364123 -0.000032916 0.000013381 12 6 0.000452464 0.000114764 0.000081506 13 6 -0.000343663 0.000270541 -0.000177120 14 6 -0.000897545 -0.000113115 -0.000303677 15 6 -0.000364283 -0.000021396 -0.000181150 16 1 0.000051602 -0.000015619 -0.000007581 17 1 0.000057495 -0.000045114 -0.000009432 18 1 -0.000039869 0.000007557 -0.000019481 19 1 -0.000100286 -0.000060913 -0.000026196 20 1 -0.000008260 0.000035021 -0.000029447 21 1 0.000116355 0.000030154 -0.000017642 22 1 -0.000013918 0.000033299 -0.000026322 23 1 0.000007799 -0.000084471 0.000053832 24 1 -0.000115659 0.000030660 -0.000045295 25 1 -0.000022629 0.000075855 -0.000018725 26 1 0.000085532 0.000042249 0.000029535 27 1 0.000028088 0.000012093 0.000007932 28 1 -0.000082579 -0.000033844 0.000086778 29 1 -0.000016413 0.000032395 -0.000026484 30 1 0.000026973 -0.000036803 0.000053236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897545 RMS 0.000216069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.012363248 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 8.20504 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252450 -0.991412 -0.708502 2 6 0 0.531439 0.130797 -0.495862 3 6 0 1.113252 1.352608 0.168120 4 6 0 2.620648 1.243389 0.450257 5 6 0 3.010175 -0.176372 0.880286 6 6 0 2.660059 -1.172877 -0.234939 7 1 0 3.189140 1.521510 -0.458510 8 1 0 4.087307 -0.226674 1.118012 9 1 0 2.808543 -2.210620 0.123996 10 6 0 -0.866935 0.159515 -0.912935 11 6 0 -1.773381 1.336484 -0.706486 12 6 0 -2.350927 1.013604 0.725844 13 6 0 -2.724371 -0.467206 1.036114 14 6 0 -1.837360 -1.590468 0.367170 15 6 0 -1.654474 -0.970652 -0.973425 16 1 0 -1.268620 2.313667 -0.710873 17 1 0 -1.598513 1.342070 1.467163 18 1 0 -2.689493 -0.613869 2.129220 19 1 0 -0.900213 -1.733076 0.932128 20 1 0 3.354537 -1.046035 -1.091956 21 1 0 2.471809 -0.449782 1.807944 22 1 0 2.909126 1.971914 1.229432 23 1 0 0.568620 1.528852 1.119336 24 1 0 -2.366482 -2.554227 0.361595 25 1 0 -3.770744 -0.637529 0.724405 26 1 0 -3.246538 1.639231 0.881148 27 1 0 -2.587843 1.395144 -1.448872 28 1 0 0.923591 2.242882 -0.465292 29 1 0 -2.480071 -1.058951 -1.670185 30 1 0 0.827129 -1.845781 -1.234054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350713 0.000000 3 C 2.506446 1.507383 0.000000 4 C 2.865140 2.549079 1.537457 0.000000 5 C 2.505620 2.851713 2.538361 1.533746 0.000000 6 C 1.496180 2.509716 2.988837 2.511850 1.536011 7 H 3.182459 2.999809 2.174972 1.107425 2.169609 8 H 3.457946 3.921297 3.498775 2.181300 1.104200 9 H 2.144981 3.324404 3.946207 3.474468 2.179632 10 C 2.420376 1.459529 2.552115 3.898245 4.284909 11 C 3.817691 2.609643 3.016264 4.544691 5.262032 12 C 4.365978 3.252683 3.525126 4.984507 5.493751 13 C 4.374196 3.647582 4.335031 5.642570 5.744030 14 C 3.326089 3.052668 4.172221 5.283133 5.075583 15 C 2.919045 2.493886 3.789587 5.020510 5.081936 16 H 4.156844 2.837493 2.714697 4.197634 5.200016 17 H 4.278627 3.139641 3.006875 4.341101 4.887749 18 H 4.871768 4.221372 4.708908 5.870769 5.851278 19 H 2.806366 2.750055 3.762871 4.635516 4.209174 20 H 2.137472 3.116110 3.516339 2.856305 2.182805 21 H 2.848280 3.067513 2.789859 2.175384 1.106860 22 H 3.909152 3.466951 2.176026 1.105026 2.178818 23 H 3.187530 2.136541 1.110180 2.177149 2.987661 24 H 4.084626 4.042590 5.235393 6.269069 5.901837 25 H 5.235546 4.537417 5.303161 6.668052 6.798369 26 H 5.448684 4.294722 4.427000 5.896290 6.514819 27 H 4.581665 3.498103 4.039131 5.546000 6.263581 28 H 3.260056 2.148400 1.108950 2.171917 3.466584 29 H 3.855011 3.444376 4.701803 5.984512 6.117732 30 H 1.089518 2.130545 3.503948 3.949252 3.467427 6 7 8 9 10 6 C 0.000000 7 H 2.754929 0.000000 8 H 2.182387 2.519578 0.000000 9 H 1.108057 3.796441 2.561122 0.000000 10 C 3.830749 4.302706 5.368277 4.494653 0.000000 11 C 5.116116 4.972157 6.334029 5.853689 1.499841 12 C 5.551016 5.687970 6.568328 6.113752 2.370083 13 C 5.577243 6.415490 6.816415 5.872358 2.764352 14 C 4.556720 5.969242 6.125796 4.693414 2.375464 15 C 4.381946 5.471435 6.155945 4.760291 1.378823 16 H 5.274185 4.534625 6.203556 6.147312 2.200580 17 H 5.230445 5.163530 5.908588 5.817891 2.756539 18 H 5.875325 6.768642 6.862760 6.066213 3.629676 19 H 3.788325 5.408235 5.213363 3.825702 2.643343 20 H 1.110345 2.649698 2.468251 1.770001 4.393885 21 H 2.175242 3.088263 1.770767 2.459598 4.349901 22 H 3.477949 1.769299 2.496861 4.327320 4.704590 23 H 3.675258 3.058885 3.932306 4.471197 2.840075 24 H 5.246913 6.938958 6.902250 5.191860 3.352232 25 H 6.523969 7.382461 7.878622 6.791327 3.427575 26 H 6.636376 6.574685 7.571194 7.215167 3.327281 27 H 5.967315 5.862621 7.333268 6.678056 2.185300 28 H 3.838724 2.377633 4.314471 4.871754 2.783305 29 H 5.337963 6.345620 7.183118 5.702181 2.158771 30 H 2.193322 4.185596 4.333876 2.429693 2.644652 11 12 13 14 15 11 C 0.000000 12 C 1.577777 0.000000 13 C 2.682226 1.558373 0.000000 14 C 3.118313 2.678356 1.579871 0.000000 15 C 2.325569 2.703670 2.331605 1.488225 0.000000 16 H 1.099859 2.219394 3.592274 4.089977 3.317314 17 H 2.180679 1.106151 2.174129 3.141148 3.362779 18 H 3.561512 2.175490 1.103452 2.187395 3.290131 19 H 3.587433 3.113097 2.222790 1.103521 2.186625 20 H 5.667497 6.332363 6.466595 5.420447 5.010980 21 H 5.247356 5.154728 5.253220 4.684649 5.003352 22 H 5.106606 5.370299 6.141903 5.996932 5.859839 23 H 2.975836 2.990663 3.851618 4.010567 3.945796 24 H 4.078014 3.586410 2.222322 1.099469 2.190192 25 H 3.151767 2.177642 1.105020 2.184876 2.733532 26 H 2.186876 1.103470 2.175718 3.561026 3.575695 27 H 1.103597 2.220606 3.108399 3.574229 2.587319 28 H 2.855414 3.694914 4.786065 4.796917 4.151074 29 H 2.676982 3.170665 2.780989 2.201455 1.083920 30 H 4.143404 4.702906 4.434782 3.119071 2.644264 16 17 18 19 20 16 H 0.000000 17 H 2.407628 0.000000 18 H 4.319199 2.335434 0.000000 19 H 4.383071 3.198501 2.426351 0.000000 20 H 5.727688 6.065051 6.862437 4.761495 0.000000 21 H 5.288847 4.460313 5.173895 3.712739 3.089360 22 H 4.618998 4.557634 6.232208 5.322256 3.833439 23 H 2.709438 2.202802 4.028202 3.582274 4.391035 24 H 5.104104 4.122279 2.644584 1.774751 6.092414 25 H 4.126768 3.031351 1.772898 3.079500 7.364487 26 H 2.627081 1.774176 2.635231 4.108563 7.394456 27 H 1.768807 3.079748 4.104779 4.278203 6.434177 28 H 2.207059 3.302552 5.286482 4.592089 4.137534 29 H 3.709777 4.047839 3.831114 3.118081 5.863204 30 H 4.686886 4.831429 5.019547 2.772861 2.654727 21 22 23 24 25 21 H 0.000000 22 H 2.527950 0.000000 23 H 2.830424 2.384616 0.000000 24 H 5.470803 7.005079 5.085324 0.000000 25 H 6.338673 7.189222 4.866133 2.403604 0.000000 26 H 6.158118 6.174478 3.824179 4.316192 2.341580 27 H 6.293703 6.141877 4.071466 4.350209 3.202210 28 H 3.849029 2.624474 1.773947 5.875421 5.634619 29 H 6.081907 6.829156 4.875722 2.525249 2.752725 30 H 3.729281 4.997827 4.122307 3.639663 5.141583 26 27 28 29 30 26 H 0.000000 27 H 2.433608 0.000000 28 H 4.423490 3.743830 0.000000 29 H 3.791695 2.466410 4.892728 0.000000 30 H 5.763172 4.712938 4.161427 3.427373 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7482269 0.6312916 0.5589723 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5193070073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000044 0.000263 -0.000150 Rot= 1.000000 -0.000072 -0.000036 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667505528988E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.64D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.43D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=9.00D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171517 -0.000245844 0.000359019 2 6 -0.000039069 -0.000379345 0.000334124 3 6 -0.000269423 -0.000325605 0.000487725 4 6 -0.000136410 0.000260963 -0.000196623 5 6 0.000601106 0.000432414 -0.000346504 6 6 0.000373873 0.000214355 -0.000092504 7 1 -0.000063353 0.000034235 -0.000026309 8 1 0.000043237 0.000070989 -0.000082477 9 1 0.000067098 0.000033365 -0.000007859 10 6 0.000019620 -0.000295338 0.000086953 11 6 0.000317762 -0.000031550 0.000014996 12 6 0.000370181 0.000092798 0.000064672 13 6 -0.000345242 0.000237685 -0.000185392 14 6 -0.000793206 -0.000088813 -0.000258538 15 6 -0.000301866 -0.000020426 -0.000149577 16 1 0.000045283 -0.000013956 -0.000005367 17 1 0.000045689 -0.000042231 -0.000008709 18 1 -0.000043721 0.000006874 -0.000020290 19 1 -0.000090209 -0.000050224 -0.000020354 20 1 -0.000007887 0.000024985 -0.000025149 21 1 0.000109730 0.000030669 -0.000018913 22 1 -0.000007965 0.000030539 -0.000030036 23 1 0.000014823 -0.000080215 0.000049495 24 1 -0.000099779 0.000027549 -0.000039507 25 1 -0.000020494 0.000066801 -0.000023278 26 1 0.000074819 0.000035459 0.000024420 27 1 0.000025703 0.000010313 0.000005989 28 1 -0.000074780 -0.000033309 0.000088258 29 1 -0.000011196 0.000027463 -0.000023192 30 1 0.000024159 -0.000030600 0.000044927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793206 RMS 0.000193546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.014258338 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 8.38338 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254455 -0.994429 -0.704035 2 6 0 0.530971 0.126027 -0.491516 3 6 0 1.109776 1.348330 0.174509 4 6 0 2.619188 1.246760 0.447552 5 6 0 3.017951 -0.170949 0.875696 6 6 0 2.664760 -1.170270 -0.236033 7 1 0 3.180820 1.527388 -0.464711 8 1 0 4.096969 -0.216198 1.105918 9 1 0 2.818595 -2.206901 0.123810 10 6 0 -0.866516 0.155954 -0.911746 11 6 0 -1.769395 1.336113 -0.706290 12 6 0 -2.346443 1.014751 0.726484 13 6 0 -2.728998 -0.464307 1.033628 14 6 0 -1.847336 -1.591522 0.364006 15 6 0 -1.658159 -0.970988 -0.975326 16 1 0 -1.261875 2.311880 -0.711486 17 1 0 -1.590397 1.336531 1.467125 18 1 0 -2.696622 -0.613143 2.126513 19 1 0 -0.912027 -1.740673 0.930279 20 1 0 3.354454 -1.042504 -1.096856 21 1 0 2.487386 -0.446012 1.807353 22 1 0 2.908761 1.976928 1.224806 23 1 0 0.569356 1.516686 1.129644 24 1 0 -2.382273 -2.552072 0.355790 25 1 0 -3.775840 -0.627978 0.719972 26 1 0 -3.237486 1.646066 0.884813 27 1 0 -2.584105 1.396717 -1.448183 28 1 0 0.911396 2.240652 -0.453379 29 1 0 -2.482327 -1.055045 -1.674367 30 1 0 0.830332 -1.850506 -1.227723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350561 0.000000 3 C 2.506251 1.507525 0.000000 4 C 2.865584 2.549223 1.537268 0.000000 5 C 2.506708 2.853513 2.537913 1.533694 0.000000 6 C 1.496298 2.509724 2.988289 2.512250 1.536010 7 H 3.182407 2.997704 2.174830 1.107432 2.169692 8 H 3.458534 3.922405 3.498371 2.181176 1.104233 9 H 2.145215 3.324816 3.944908 3.474528 2.179490 10 C 2.421785 1.459609 2.550969 3.897137 4.288461 11 C 3.817735 2.608088 3.010911 4.538612 5.262376 12 C 4.364591 3.248517 3.515878 4.978867 5.495896 13 C 4.378174 3.647185 4.331273 5.645735 5.756599 14 C 3.334417 3.055852 4.174105 5.292698 5.094200 15 C 2.925316 2.495958 3.789832 5.023812 5.092382 16 H 4.154955 2.835601 2.708901 4.188138 5.196200 17 H 4.270890 3.130783 2.993649 4.332228 4.884584 18 H 4.875284 4.221114 4.705992 5.876732 5.866552 19 H 2.814517 2.754689 3.768397 4.650511 4.232226 20 H 2.136964 3.115118 3.517249 2.857716 2.182614 21 H 2.850955 3.072391 2.789920 2.175295 1.106862 22 H 3.909747 3.467778 2.175915 1.105045 2.178802 23 H 3.183934 2.136251 1.110261 2.177136 2.984664 24 H 4.095763 4.046866 5.238359 6.281254 5.924734 25 H 5.240797 4.537052 5.298355 6.669725 6.810927 26 H 5.447402 4.290229 4.414959 5.886533 6.513994 27 H 4.583217 3.497651 4.034876 5.539905 6.264265 28 H 3.262862 2.148911 1.108980 2.171647 3.466963 29 H 3.861186 3.445871 4.700825 5.985507 6.126786 30 H 1.089494 2.130328 3.503840 3.949633 3.468567 6 7 8 9 10 6 C 0.000000 7 H 2.756079 0.000000 8 H 2.182272 2.519186 0.000000 9 H 1.108041 3.797693 2.561577 0.000000 10 C 3.832149 4.296696 5.370815 4.498388 0.000000 11 C 5.115158 4.959796 6.333088 5.855909 1.500060 12 C 5.550938 5.677357 6.570903 6.117178 2.368864 13 C 5.585969 6.413877 6.830858 5.885592 2.763701 14 C 4.571270 5.974673 6.146276 4.712461 2.375547 15 C 4.390205 5.469765 6.166262 4.772516 1.378673 16 H 5.269714 4.518170 6.197689 6.145513 2.201006 17 H 5.224095 5.151013 5.906571 5.813744 2.752598 18 H 5.885272 6.770571 6.881283 6.080173 3.629300 19 H 3.805134 5.420112 5.238789 3.845165 2.644300 20 H 1.110414 2.652188 2.467048 1.770026 4.391714 21 H 2.175186 3.088273 1.770758 2.458606 4.359417 22 H 3.478282 1.769343 2.497154 4.327210 4.704627 23 H 3.670903 3.059710 3.930331 4.464961 2.842639 24 H 5.266134 6.947173 6.928173 5.217469 3.352248 25 H 6.533709 7.378630 7.893012 6.806980 3.426546 26 H 6.635100 6.559722 7.570413 7.218074 3.327095 27 H 5.967354 5.849670 7.332236 6.681795 2.185719 28 H 3.841343 2.378899 4.314557 4.873529 2.777956 29 H 5.345520 6.340619 7.191716 5.714891 2.158461 30 H 2.193466 4.185348 4.334485 2.430400 2.646699 11 12 13 14 15 11 C 0.000000 12 C 1.577688 0.000000 13 C 2.681355 1.558300 0.000000 14 C 3.118118 2.678275 1.579980 0.000000 15 C 2.325397 2.704266 2.332235 1.488174 0.000000 16 H 1.099874 2.219592 3.592365 4.090964 3.317209 17 H 2.180774 1.106208 2.174246 3.139487 3.360775 18 H 3.561478 2.175487 1.103448 2.187451 3.290572 19 H 3.588879 3.113109 2.222876 1.103501 2.186427 20 H 5.662525 6.329067 6.471605 5.430852 5.014596 21 H 5.254956 5.164108 5.273485 4.710122 5.020403 22 H 5.101463 5.365750 6.146585 6.007934 5.864090 23 H 2.978762 2.986028 3.848726 4.010930 3.947309 24 H 4.076962 3.586213 2.222261 1.099491 2.189985 25 H 3.149238 2.177562 1.105009 2.185007 2.734276 26 H 2.187000 1.103442 2.175863 3.561704 3.578179 27 H 1.103553 2.220711 3.105445 3.571614 2.585923 28 H 2.840563 3.675381 4.772888 4.792106 4.146044 29 H 2.676393 3.172791 2.782635 2.201360 1.083963 30 H 4.145482 4.703246 4.438929 3.125793 2.651386 16 17 18 19 20 16 H 0.000000 17 H 2.409477 0.000000 18 H 4.320705 2.336611 0.000000 19 H 4.386453 3.196494 2.426331 0.000000 20 H 5.719344 6.056844 6.869496 4.774890 0.000000 21 H 5.292209 4.463354 5.196512 3.741846 3.089019 22 H 4.610382 4.550962 6.240341 5.339075 3.834805 23 H 2.715788 2.193373 4.024491 3.583940 4.389024 24 H 5.104154 4.121087 2.644564 1.774833 6.107291 25 H 4.124543 3.032110 1.772933 3.079569 7.369788 26 H 2.625741 1.774204 2.634080 4.108507 7.389796 27 H 1.768767 3.080600 4.102517 4.277399 6.429596 28 H 2.189703 3.280967 5.274257 4.592421 4.142670 29 H 3.708480 4.047734 3.832478 3.117709 5.865295 30 H 4.687140 4.824867 5.022089 2.775761 2.653522 21 22 23 24 25 21 H 0.000000 22 H 2.527362 0.000000 23 H 2.826714 2.386146 0.000000 24 H 5.500554 7.018694 5.085838 0.000000 25 H 6.359521 7.191959 4.862936 2.403496 0.000000 26 H 6.164578 6.164528 3.816900 4.316899 2.342707 27 H 6.301919 6.136211 4.074788 4.346031 3.196954 28 H 3.848742 2.622084 1.774002 5.871389 5.619250 29 H 6.098470 6.830951 4.877402 2.524408 2.754709 30 H 3.732306 4.998401 4.118649 3.649732 5.148292 26 27 28 29 30 26 H 0.000000 27 H 2.435560 0.000000 28 H 4.399717 3.731003 0.000000 29 H 3.796798 2.464276 4.885671 0.000000 30 H 5.765065 4.717143 4.164583 3.435980 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507836 0.6305104 0.5580943 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4766911289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000036 0.000247 -0.000162 Rot= 1.000000 -0.000069 -0.000035 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666460983376E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.65D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.29D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=9.08D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152728 -0.000204936 0.000316241 2 6 -0.000030124 -0.000323289 0.000312700 3 6 -0.000224601 -0.000291044 0.000472494 4 6 -0.000105329 0.000227764 -0.000209773 5 6 0.000556241 0.000388910 -0.000331195 6 6 0.000321392 0.000174589 -0.000072783 7 1 -0.000060619 0.000026197 -0.000025831 8 1 0.000036787 0.000063245 -0.000078758 9 1 0.000055430 0.000028525 -0.000003588 10 6 0.000023400 -0.000252962 0.000092581 11 6 0.000274846 -0.000028917 0.000016811 12 6 0.000289037 0.000073493 0.000047353 13 6 -0.000343163 0.000205979 -0.000189907 14 6 -0.000694165 -0.000067702 -0.000217456 15 6 -0.000245106 -0.000018616 -0.000120426 16 1 0.000039511 -0.000012296 -0.000003008 17 1 0.000034185 -0.000038535 -0.000007609 18 1 -0.000046209 0.000006400 -0.000021004 19 1 -0.000080342 -0.000040567 -0.000015133 20 1 -0.000007478 0.000016130 -0.000021145 21 1 0.000103228 0.000030880 -0.000020382 22 1 -0.000002947 0.000027630 -0.000033362 23 1 0.000021661 -0.000075657 0.000044137 24 1 -0.000085036 0.000024229 -0.000034221 25 1 -0.000018442 0.000057909 -0.000026539 26 1 0.000063466 0.000029167 0.000019077 27 1 0.000023671 0.000008926 0.000004034 28 1 -0.000066686 -0.000033499 0.000089245 29 1 -0.000006640 0.000023069 -0.000020016 30 1 0.000021305 -0.000025023 0.000037464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694165 RMS 0.000172696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.016738651 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 8.56170 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256440 -0.997239 -0.699643 2 6 0 0.530576 0.121482 -0.486969 3 6 0 1.106529 1.344020 0.181391 4 6 0 2.618030 1.250038 0.444363 5 6 0 3.026002 -0.165515 0.870792 6 6 0 2.669262 -1.167939 -0.237003 7 1 0 3.172202 1.532721 -0.471827 8 1 0 4.106907 -0.205781 1.093110 9 1 0 2.827826 -2.203371 0.124210 10 6 0 -0.866005 0.152579 -0.910331 11 6 0 -1.765549 1.335747 -0.706039 12 6 0 -2.342627 1.015775 0.726939 13 6 0 -2.734118 -0.461538 1.030794 14 6 0 -1.857067 -1.592418 0.361062 15 6 0 -1.661474 -0.971322 -0.977039 16 1 0 -1.255339 2.310133 -0.711762 17 1 0 -1.583393 1.330995 1.467215 18 1 0 -2.704930 -0.612476 2.123475 19 1 0 -0.923751 -1.747529 0.928982 20 1 0 3.354305 -1.040063 -1.101602 21 1 0 2.503586 -0.441861 1.806668 22 1 0 2.909299 1.982077 1.219243 23 1 0 0.570951 1.503949 1.140777 24 1 0 -2.397323 -2.549981 0.350215 25 1 0 -3.781142 -0.618845 0.714531 26 1 0 -3.229257 1.652560 0.887917 27 1 0 -2.580229 1.398270 -1.447738 28 1 0 0.898993 2.238617 -0.440321 29 1 0 -2.484052 -1.051391 -1.678480 30 1 0 0.833485 -1.854787 -1.221832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350424 0.000000 3 C 2.506030 1.507656 0.000000 4 C 2.865821 2.549213 1.537082 0.000000 5 C 2.507864 2.855352 2.537390 1.533647 0.000000 6 C 1.496409 2.509794 2.987829 2.512668 1.536010 7 H 3.181625 2.994998 2.174697 1.107439 2.169794 8 H 3.459123 3.923506 3.497911 2.181064 1.104265 9 H 2.145400 3.325032 3.943363 3.474557 2.179339 10 C 2.423064 1.459671 2.549956 3.895909 4.292004 11 C 3.817759 2.606649 3.006066 4.532828 5.262998 12 C 4.363558 3.244784 3.507427 4.974217 5.498938 13 C 4.382458 3.647155 4.328059 5.649679 5.769941 14 C 3.342643 3.058994 4.175865 5.302168 5.112753 15 C 2.931184 2.497892 3.790066 5.026825 5.102571 16 H 4.153058 2.833764 2.703612 4.178924 5.192609 17 H 4.263871 3.122598 2.981475 4.324897 4.882805 18 H 4.879600 4.221565 4.703912 5.884070 5.883246 19 H 2.822869 2.759200 3.773407 4.665241 4.255197 20 H 2.136456 3.114548 3.518866 2.859489 2.182420 21 H 2.854017 3.077482 2.789743 2.175200 1.106865 22 H 3.910292 3.468616 2.175830 1.105060 2.178804 23 H 3.180091 2.135978 1.110334 2.177153 2.981154 24 H 4.106482 4.050948 5.241062 6.293074 5.947196 25 H 5.245980 4.536804 5.293997 6.671965 6.824012 26 H 5.446398 4.286123 4.403795 5.877884 6.514135 27 H 4.584554 3.497195 4.031028 5.533888 6.265048 28 H 3.265851 2.149458 1.109009 2.171415 3.467425 29 H 3.866825 3.447218 4.699935 5.986174 6.135492 30 H 1.089478 2.130121 3.503706 3.949778 3.469848 6 7 8 9 10 6 C 0.000000 7 H 2.757110 0.000000 8 H 2.182149 2.518947 0.000000 9 H 1.108033 3.798979 2.562261 0.000000 10 C 3.833438 4.290010 5.373272 4.501684 0.000000 11 C 5.114292 4.947225 6.332376 5.857795 1.500267 12 C 5.551289 5.667239 6.574402 6.120438 2.367735 13 C 5.594892 6.412453 6.846088 5.898397 2.763142 14 C 4.585359 5.979443 6.166656 4.730495 2.375638 15 C 4.397906 5.467164 6.176227 4.783775 1.378540 16 H 5.265441 4.501672 6.192017 6.143517 2.201375 17 H 5.218630 5.139675 5.906027 5.809841 2.748824 18 H 5.895959 6.773341 6.901317 6.094210 3.629178 19 H 3.821673 5.431310 5.264166 3.863907 2.645149 20 H 1.110481 2.654994 2.465603 1.770051 4.389760 21 H 2.175139 3.088294 1.770744 2.457379 4.369163 22 H 3.478630 1.769395 2.497378 4.327090 4.704792 23 H 3.666084 3.060690 3.927905 4.457703 2.845713 24 H 5.284425 6.954410 6.953573 5.241507 3.352274 25 H 6.543289 7.374664 7.907924 6.821851 3.425390 26 H 6.634242 6.545375 7.570656 7.220782 3.326950 27 H 5.967282 5.836175 7.331213 6.685050 2.186119 28 H 3.844453 2.380496 4.314766 4.875485 2.772667 29 H 5.352390 6.334576 7.199827 5.726499 2.158165 30 H 2.193564 4.184174 4.335144 2.431200 2.648550 11 12 13 14 15 11 C 0.000000 12 C 1.577601 0.000000 13 C 2.680475 1.558219 0.000000 14 C 3.117888 2.678115 1.580078 0.000000 15 C 2.325261 2.704822 2.332775 1.488130 0.000000 16 H 1.099898 2.219779 3.592416 4.091813 3.317117 17 H 2.180879 1.106259 2.174351 3.137644 3.358740 18 H 3.561482 2.175495 1.103442 2.187523 3.291011 19 H 3.590057 3.112857 2.222964 1.103482 2.186241 20 H 5.658078 6.326536 6.476936 5.440853 5.017796 21 H 5.262994 5.174582 5.294895 4.735912 5.037566 22 H 5.096926 5.362726 6.152635 6.019280 5.868405 23 H 2.982993 2.983037 3.846910 4.011323 3.949155 24 H 4.075990 3.586019 2.222210 1.099510 2.189805 25 H 3.146596 2.177490 1.105001 2.185142 2.734710 26 H 2.187122 1.103413 2.176002 3.562352 3.580608 27 H 1.103508 2.220805 3.102530 3.569164 2.584692 28 H 2.825874 3.655945 4.759675 4.786952 4.140985 29 H 2.675877 3.174778 2.783995 2.201261 1.084005 30 H 4.147352 4.703777 4.443339 3.132645 2.658055 16 17 18 19 20 16 H 0.000000 17 H 2.411280 0.000000 18 H 4.322214 2.337863 0.000000 19 H 4.389375 3.194077 2.426470 0.000000 20 H 5.711795 6.049925 6.877375 4.788062 0.000000 21 H 5.295799 4.467846 5.220931 3.771172 3.088625 22 H 4.602240 4.546392 6.250513 5.355976 3.836363 23 H 2.723448 2.185789 4.021983 3.584843 4.387177 24 H 5.104179 4.119727 2.644428 1.774913 6.121181 25 H 4.122246 3.032905 1.772962 3.079708 7.374983 26 H 2.624448 1.774220 2.632852 4.108241 7.385911 27 H 1.768753 3.081421 4.100270 4.276537 6.425260 28 H 2.172542 3.259557 5.262133 4.592030 4.149168 29 H 3.707307 4.047511 3.833575 3.117372 5.866799 30 H 4.687208 4.818867 5.025415 2.779458 2.651936 21 22 23 24 25 21 H 0.000000 22 H 2.526885 0.000000 23 H 2.822174 2.388019 0.000000 24 H 5.530311 7.032425 5.086255 0.000000 25 H 6.381371 7.195939 4.860931 2.403532 0.000000 26 H 6.172211 6.156316 3.811509 4.317706 2.343911 27 H 6.310501 6.130949 4.079401 4.342209 3.191607 28 H 3.848200 2.619408 1.774040 5.866969 5.603787 29 H 6.115090 6.832786 4.879653 2.523668 2.756092 30 H 3.735962 4.998938 4.114846 3.659610 5.154788 26 27 28 29 30 26 H 0.000000 27 H 2.437454 0.000000 28 H 4.376085 3.718340 0.000000 29 H 3.801720 2.462384 4.878748 0.000000 30 H 5.767009 4.720896 4.167855 3.443839 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535706 0.6296719 0.5571604 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4305559851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000028 0.000230 -0.000174 Rot= 1.000000 -0.000066 -0.000035 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665528311131E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.08D-07 Max=5.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.17D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=9.16D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134626 -0.000168401 0.000277632 2 6 -0.000021793 -0.000271875 0.000292339 3 6 -0.000181765 -0.000257557 0.000454016 4 6 -0.000077319 0.000197149 -0.000218929 5 6 0.000513188 0.000346679 -0.000315539 6 6 0.000274609 0.000138741 -0.000055612 7 1 -0.000057951 0.000018837 -0.000024345 8 1 0.000030497 0.000055795 -0.000074960 9 1 0.000045177 0.000024133 0.000000004 10 6 0.000026608 -0.000213311 0.000097790 11 6 0.000235571 -0.000025328 0.000018708 12 6 0.000210785 0.000056907 0.000029946 13 6 -0.000337480 0.000175567 -0.000190805 14 6 -0.000601702 -0.000049847 -0.000180786 15 6 -0.000194361 -0.000016079 -0.000094011 16 1 0.000034263 -0.000010678 -0.000000593 17 1 0.000023342 -0.000034149 -0.000006165 18 1 -0.000047361 0.000006050 -0.000021593 19 1 -0.000070879 -0.000032033 -0.000010597 20 1 -0.000007127 0.000008522 -0.000017414 21 1 0.000096914 0.000030775 -0.000022027 22 1 0.000001061 0.000024548 -0.000036232 23 1 0.000028171 -0.000070776 0.000037836 24 1 -0.000071598 0.000020807 -0.000029484 25 1 -0.000016527 0.000049293 -0.000028547 26 1 0.000051696 0.000023551 0.000013682 27 1 0.000021981 0.000007869 0.000002145 28 1 -0.000058342 -0.000034330 0.000089608 29 1 -0.000002740 0.000019242 -0.000017004 30 1 0.000018455 -0.000020104 0.000030938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601702 RMS 0.000153711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 76 Maximum DWI gradient std dev = 0.019946951 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17831 NET REACTION COORDINATE UP TO THIS POINT = 8.74002 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258388 -0.999827 -0.695327 2 6 0 0.530265 0.117195 -0.482212 3 6 0 1.103572 1.339700 0.188745 4 6 0 2.617215 1.253201 0.440679 5 6 0 3.034328 -0.160107 0.865564 6 6 0 2.673548 -1.165914 -0.237849 7 1 0 3.163336 1.537460 -0.479856 8 1 0 4.117111 -0.195493 1.079579 9 1 0 2.836193 -2.200068 0.125207 10 6 0 -0.865395 0.149429 -0.908657 11 6 0 -1.761863 1.335404 -0.705719 12 6 0 -2.339633 1.016676 0.727164 13 6 0 -2.739731 -0.458936 1.027617 14 6 0 -1.866490 -1.593158 0.358352 15 6 0 -1.664383 -0.971635 -0.978539 16 1 0 -1.249035 2.308451 -0.711616 17 1 0 -1.577790 1.325613 1.467467 18 1 0 -2.714361 -0.611861 2.120109 19 1 0 -0.935307 -1.753596 0.928258 20 1 0 3.354088 -1.038765 -1.106189 21 1 0 2.520403 -0.437344 1.805870 22 1 0 2.910788 1.987333 1.212718 23 1 0 0.573491 1.490718 1.152688 24 1 0 -2.411517 -2.547998 0.344882 25 1 0 -3.786652 -0.610273 0.708135 26 1 0 -3.222122 1.658603 0.890271 27 1 0 -2.576175 1.399839 -1.447595 28 1 0 0.886490 2.236775 -0.426146 29 1 0 -2.485221 -1.047986 -1.682495 30 1 0 0.836539 -1.858601 -1.216381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350303 0.000000 3 C 2.505781 1.507774 0.000000 4 C 2.865843 2.549038 1.536902 0.000000 5 C 2.509078 2.857224 2.536794 1.533606 0.000000 6 C 1.496512 2.509929 2.987458 2.513103 1.536011 7 H 3.180107 2.991692 2.174572 1.107446 2.169915 8 H 3.459702 3.924592 3.497402 2.180962 1.104298 9 H 2.145536 3.325051 3.941569 3.474556 2.179180 10 C 2.424202 1.459713 2.549091 3.894559 4.295522 11 C 3.817765 2.605349 3.001800 4.527396 5.263928 12 C 4.362972 3.241601 3.499985 4.970750 5.503038 13 C 4.387033 3.647518 4.325479 5.654447 5.784057 14 C 3.350693 3.062073 4.177522 5.311511 5.131171 15 C 2.936596 2.499674 3.790303 5.029528 5.112453 16 H 4.151162 2.831986 2.698868 4.170039 5.189266 17 H 4.257847 3.115353 2.970695 4.319445 4.882754 18 H 4.884663 4.222700 4.702698 5.892761 5.901304 19 H 2.831341 2.763546 3.777881 4.679634 4.277983 20 H 2.135950 3.114413 3.521189 2.861624 2.182223 21 H 2.857456 3.082771 2.789334 2.175100 1.106867 22 H 3.910779 3.469452 2.175771 1.105070 2.178825 23 H 3.176013 2.135728 1.110396 2.177195 2.977143 24 H 4.116683 4.054803 5.243513 6.304478 5.969118 25 H 5.251084 4.536729 5.290222 6.674846 6.837631 26 H 5.445764 4.282530 4.393799 5.870634 6.515481 27 H 4.585649 3.496729 4.027625 5.527963 6.265930 28 H 3.269000 2.150037 1.109036 2.171225 3.467963 29 H 3.871876 3.448403 4.699151 5.986500 6.143806 30 H 1.089471 2.129924 3.503543 3.949679 3.471261 6 7 8 9 10 6 C 0.000000 7 H 2.758023 0.000000 8 H 2.182019 2.518859 0.000000 9 H 1.108033 3.800294 2.563181 0.000000 10 C 3.834609 4.282659 5.375632 4.504527 0.000000 11 C 5.113548 4.934514 6.331925 5.859362 1.500459 12 C 5.552201 5.657807 6.578989 6.123641 2.366729 13 C 5.604000 6.411261 6.862097 5.910737 2.762680 14 C 4.598906 5.983520 6.186850 4.747412 2.375734 15 C 4.404999 5.463617 6.185784 4.794005 1.378423 16 H 5.261400 4.485216 6.186569 6.141344 2.201677 17 H 5.214373 5.129836 5.907294 5.806491 2.745339 18 H 5.907326 6.776925 6.922794 6.108247 3.629279 19 H 3.837840 5.441756 5.289377 3.881809 2.645874 20 H 1.110547 2.658123 2.463918 1.770078 4.388036 21 H 2.175099 3.088326 1.770725 2.455921 4.379108 22 H 3.478993 1.769455 2.497533 4.326959 4.705070 23 H 3.660809 3.061810 3.925034 4.449431 2.849314 24 H 5.301663 6.960614 6.978327 5.263818 3.352308 25 H 6.552695 7.370645 7.923350 6.835886 3.424165 26 H 6.633964 6.531921 7.572176 7.223424 3.326848 27 H 5.967090 5.822151 7.330196 6.687807 2.186492 28 H 3.848029 2.382426 4.315096 4.877593 2.767477 29 H 5.358527 6.327485 7.207398 5.736944 2.157884 30 H 2.193614 4.182067 4.335841 2.432093 2.650180 11 12 13 14 15 11 C 0.000000 12 C 1.577516 0.000000 13 C 2.679615 1.558135 0.000000 14 C 3.117639 2.677895 1.580166 0.000000 15 C 2.325159 2.705323 2.333216 1.488091 0.000000 16 H 1.099931 2.219949 3.592428 4.092510 3.317036 17 H 2.180989 1.106298 2.174441 3.135716 3.356754 18 H 3.561516 2.175512 1.103435 2.187606 3.291431 19 H 3.590960 3.112391 2.223052 1.103464 2.186067 20 H 5.654204 6.324910 6.482589 5.450382 5.020543 21 H 5.271481 5.186302 5.317438 4.761937 5.054783 22 H 5.093043 5.361424 6.160103 6.030941 5.872759 23 H 2.988591 2.981959 3.846327 4.011828 3.951379 24 H 4.075123 3.585835 2.222168 1.099525 2.189652 25 H 3.143948 2.177427 1.104995 2.185277 2.734864 26 H 2.187235 1.103386 2.176130 3.562953 3.582898 27 H 1.103465 2.220888 3.099754 3.566950 2.583654 28 H 2.811477 3.636844 4.746553 4.781498 4.135938 29 H 2.675423 3.176552 2.785043 2.201158 1.084047 30 H 4.148992 4.704536 4.447954 3.139523 2.664186 16 17 18 19 20 16 H 0.000000 17 H 2.412976 0.000000 18 H 4.323664 2.339133 0.000000 19 H 4.391792 3.191404 2.426747 0.000000 20 H 5.705111 6.044619 6.886024 4.800924 0.000000 21 H 5.299603 4.474117 5.247090 3.800612 3.088175 22 H 4.594596 4.544239 6.262705 5.372887 3.838114 23 H 2.732384 2.180448 4.020784 3.585026 4.385491 24 H 5.104180 4.118272 2.644196 1.774993 6.133971 25 H 4.119968 3.033696 1.772987 3.079904 7.380078 26 H 2.623245 1.774222 2.631603 4.107806 7.382967 27 H 1.768768 3.082186 4.098115 4.275660 6.421166 28 H 2.155713 3.238621 5.250169 4.590906 4.157002 29 H 3.706270 4.047180 3.834385 3.117073 5.867687 30 H 4.687081 4.813652 5.029455 2.783872 2.649968 21 22 23 24 25 21 H 0.000000 22 H 2.526518 0.000000 23 H 2.816830 2.390228 0.000000 24 H 5.559962 7.046227 5.086654 0.000000 25 H 6.404207 7.201241 4.860312 2.403691 0.000000 26 H 6.181255 6.150173 3.808376 4.318568 2.345137 27 H 6.319444 6.126107 4.085355 4.338837 3.186374 28 H 3.847400 2.616464 1.774060 5.862200 5.588428 29 H 6.131708 6.834643 4.882520 2.523039 2.756888 30 H 3.740236 4.999424 4.110915 3.669153 5.161006 26 27 28 29 30 26 H 0.000000 27 H 2.439227 0.000000 28 H 4.352922 3.705923 0.000000 29 H 3.806281 2.460752 4.872012 0.000000 30 H 5.769007 4.724141 4.171219 3.450861 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7565885 0.6287695 0.5561649 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3798949923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000019 0.000210 -0.000188 Rot= 1.000000 -0.000063 -0.000033 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664696919722E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.67D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.09D-07 Max=5.57D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.07D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=9.22D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117422 -0.000136478 0.000243543 2 6 -0.000014211 -0.000225540 0.000273117 3 6 -0.000141432 -0.000225418 0.000432326 4 6 -0.000052658 0.000169411 -0.000223922 5 6 0.000472178 0.000306251 -0.000299624 6 6 0.000233579 0.000107218 -0.000041060 7 1 -0.000055331 0.000012270 -0.000021871 8 1 0.000024453 0.000048715 -0.000071105 9 1 0.000036363 0.000020309 0.000002878 10 6 0.000029176 -0.000176886 0.000102391 11 6 0.000200096 -0.000021140 0.000020612 12 6 0.000137515 0.000043040 0.000012989 13 6 -0.000328414 0.000146703 -0.000188407 14 6 -0.000517011 -0.000035240 -0.000148775 15 6 -0.000149926 -0.000012944 -0.000070594 16 1 0.000029505 -0.000009156 0.000001777 17 1 0.000013507 -0.000029283 -0.000004480 18 1 -0.000047275 0.000005729 -0.000022009 19 1 -0.000062025 -0.000024681 -0.000006793 20 1 -0.000006918 0.000002203 -0.000013932 21 1 0.000090825 0.000030360 -0.000023799 22 1 0.000004036 0.000021303 -0.000038597 23 1 0.000034112 -0.000065578 0.000030804 24 1 -0.000059599 0.000017414 -0.000025322 25 1 -0.000014808 0.000041095 -0.000029413 26 1 0.000039887 0.000018742 0.000008442 27 1 0.000020618 0.000007067 0.000000433 28 1 -0.000049853 -0.000035611 0.000089191 29 1 0.000000514 0.000015987 -0.000014210 30 1 0.000015677 -0.000015860 0.000025407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517011 RMS 0.000136739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 39 Maximum DWI gradient std dev = 0.023994409 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 8.91832 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260278 -1.002185 -0.691084 2 6 0 0.530051 0.113198 -0.477241 3 6 0 1.100968 1.335404 0.196525 4 6 0 2.616779 1.256222 0.436507 5 6 0 3.042915 -0.154769 0.860012 6 6 0 2.677606 -1.164218 -0.238576 7 1 0 3.154298 1.541572 -0.488749 8 1 0 4.127555 -0.185415 1.065342 9 1 0 2.843675 -2.197023 0.126789 10 6 0 -0.864682 0.146544 -0.906698 11 6 0 -1.758362 1.335103 -0.705318 12 6 0 -2.337607 1.017458 0.727121 13 6 0 -2.745820 -0.456543 1.024115 14 6 0 -1.875539 -1.593752 0.355884 15 6 0 -1.666861 -0.971910 -0.979809 16 1 0 -1.242995 2.306857 -0.710968 17 1 0 -1.573858 1.320545 1.467917 18 1 0 -2.724807 -0.611295 2.116434 19 1 0 -0.946616 -1.758848 0.928110 20 1 0 3.353795 -1.038629 -1.110617 21 1 0 2.537796 -0.432494 1.804937 22 1 0 2.913244 1.992657 1.205249 23 1 0 0.577039 1.477117 1.165285 24 1 0 -2.424754 -2.546163 0.339795 25 1 0 -3.792362 -0.602404 0.700878 26 1 0 -3.216346 1.664095 0.891702 27 1 0 -2.571909 1.401456 -1.447804 28 1 0 0.874033 2.235118 -0.410952 29 1 0 -2.485818 -1.044819 -1.686380 30 1 0 0.839438 -1.861934 -1.211348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350200 0.000000 3 C 2.505504 1.507877 0.000000 4 C 2.865651 2.548700 1.536732 0.000000 5 C 2.510340 2.859115 2.536137 1.533572 0.000000 6 C 1.496607 2.510128 2.987174 2.513556 1.536013 7 H 3.177884 2.987818 2.174459 1.107452 2.170054 8 H 3.460263 3.925655 3.496851 2.180871 1.104329 9 H 2.145623 3.324880 3.939534 3.474522 2.179017 10 C 2.425185 1.459734 2.548385 3.893090 4.298996 11 C 3.817763 2.604210 2.998181 4.522372 5.265191 12 C 4.362916 3.239079 3.493768 4.968642 5.508338 13 C 4.391863 3.648288 4.323628 5.660063 5.798919 14 C 3.358488 3.065068 4.179108 5.320693 5.149370 15 C 2.941500 2.501290 3.790558 5.031907 5.121977 16 H 4.149281 2.830276 2.694703 4.161537 5.186194 17 H 4.253080 3.109302 2.961646 4.316176 4.884741 18 H 4.890384 4.224470 4.702366 5.902738 5.920611 19 H 2.839843 2.767691 3.781826 4.693623 4.300473 20 H 2.135450 3.114707 3.524185 2.864110 2.182025 21 H 2.861244 3.088229 2.788715 2.174995 1.106870 22 H 3.911195 3.470266 2.175741 1.105076 2.178862 23 H 3.171728 2.135504 1.110441 2.177257 2.972673 24 H 4.126262 4.058401 5.245741 6.315420 5.990392 25 H 5.256097 4.536883 5.287168 6.678433 6.851767 26 H 5.445587 4.279577 4.385260 5.865058 6.518253 27 H 4.586477 3.496249 4.024699 5.522155 6.266905 28 H 3.272276 2.150643 1.109059 2.171079 3.468567 29 H 3.876296 3.449418 4.698492 5.986479 6.151682 30 H 1.089472 2.129737 3.503351 3.949336 3.472788 6 7 8 9 10 6 C 0.000000 7 H 2.758826 0.000000 8 H 2.181883 2.518911 0.000000 9 H 1.108042 3.801639 2.564332 0.000000 10 C 3.835659 4.274691 5.377878 4.506918 0.000000 11 C 5.112951 4.921764 6.331764 5.860637 1.500631 12 C 5.553795 5.649253 6.584802 6.126905 2.365874 13 C 5.613265 6.410353 6.878844 5.922577 2.762324 14 C 4.611834 5.986896 6.206761 4.763129 2.375831 15 C 4.411439 5.459149 6.194875 4.803165 1.378323 16 H 5.257626 4.468919 6.181384 6.139026 2.201905 17 H 5.211632 5.121802 5.910676 5.804007 2.742262 18 H 5.919279 6.781275 6.945577 6.122190 3.629561 19 H 3.853534 5.451399 5.314295 3.898771 2.646460 20 H 1.110612 2.661570 2.462007 1.770105 4.386543 21 H 2.175066 3.088367 1.770701 2.454242 4.389204 22 H 3.479370 1.769524 2.497623 4.326815 4.705441 23 H 3.655114 3.063046 3.921755 4.440204 2.853436 24 H 5.317740 6.965765 7.002307 5.284279 3.352348 25 H 6.561912 7.366677 7.939257 6.849041 3.422942 26 H 6.634421 6.519644 7.575204 7.226145 3.326789 27 H 5.966768 5.807656 7.329180 6.690063 2.186830 28 H 3.852022 2.384674 4.315534 4.879808 2.762433 29 H 5.363892 6.319387 7.214378 5.746186 2.157622 30 H 2.193616 4.179064 4.336559 2.433076 2.651570 11 12 13 14 15 11 C 0.000000 12 C 1.577436 0.000000 13 C 2.678807 1.558051 0.000000 14 C 3.117383 2.677637 1.580243 0.000000 15 C 2.325087 2.705752 2.333553 1.488056 0.000000 16 H 1.099973 2.220096 3.592406 4.093048 3.316965 17 H 2.181101 1.106324 2.174511 3.133809 3.354901 18 H 3.561568 2.175535 1.103427 2.187696 3.291811 19 H 3.591595 3.111772 2.223140 1.103448 2.185905 20 H 5.650931 6.324304 6.488544 5.459370 5.022802 21 H 5.280413 5.199385 5.341055 4.788090 5.071974 22 H 5.089847 5.362001 6.168987 6.042863 5.877116 23 H 2.995567 2.983025 3.847124 4.012544 3.954017 24 H 4.074379 3.585667 2.222136 1.099537 2.189527 25 H 3.141413 2.177373 1.104992 2.185406 2.734776 26 H 2.187332 1.103362 2.176242 3.563486 3.584966 27 H 1.103425 2.220957 3.097223 3.565038 2.582828 28 H 2.797532 3.618361 4.733687 4.775817 4.130952 29 H 2.675015 3.178040 2.785760 2.201048 1.084089 30 H 4.150383 4.705547 4.452696 3.146306 2.669698 16 17 18 19 20 16 H 0.000000 17 H 2.414502 0.000000 18 H 4.324995 2.340356 0.000000 19 H 4.393675 3.188650 2.427129 0.000000 20 H 5.699340 6.041217 6.895352 4.813383 0.000000 21 H 5.303604 4.482458 5.274846 3.830035 3.087670 22 H 4.587475 4.544756 6.276818 5.389723 3.840054 23 H 2.742502 2.177719 4.020988 3.584585 4.383957 24 H 5.104162 4.116809 2.643897 1.775069 6.145565 25 H 4.117813 3.034443 1.773006 3.080141 7.385077 26 H 2.622176 1.774209 2.630395 4.107254 7.381107 27 H 1.768811 3.082868 4.096137 4.274818 6.417295 28 H 2.139384 3.218502 5.238454 4.589075 4.166074 29 H 3.705371 4.046753 3.834900 3.116816 5.867931 30 H 4.686761 4.809431 5.034091 2.788888 2.647634 21 22 23 24 25 21 H 0.000000 22 H 2.526251 0.000000 23 H 2.810754 2.392745 0.000000 24 H 5.589378 7.060036 5.087139 0.000000 25 H 6.427964 7.207904 4.861250 2.403941 0.000000 26 H 6.191917 6.146392 3.807831 4.319432 2.346322 27 H 6.328727 6.121691 4.092656 4.335996 3.181477 28 H 3.846352 2.613288 1.774061 5.857155 5.573413 29 H 6.148247 6.836494 4.886026 2.522528 2.757135 30 H 3.745089 4.999848 4.106884 3.678201 5.166875 26 27 28 29 30 26 H 0.000000 27 H 2.440812 0.000000 28 H 4.330609 3.693856 0.000000 29 H 3.810301 2.459389 4.865522 0.000000 30 H 5.771055 4.726829 4.174646 3.456973 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7598285 0.6277987 0.5551043 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3237458751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000009 0.000189 -0.000203 Rot= 1.000000 -0.000058 -0.000032 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663955689687E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.68D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=5.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.82D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.98D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=9.27D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101368 -0.000109283 0.000214111 2 6 -0.000007504 -0.000184650 0.000254984 3 6 -0.000104250 -0.000195015 0.000407624 4 6 -0.000031578 0.000144778 -0.000224733 5 6 0.000433335 0.000268184 -0.000283494 6 6 0.000198205 0.000080308 -0.000029084 7 1 -0.000052709 0.000006599 -0.000018582 8 1 0.000018755 0.000042097 -0.000067199 9 1 0.000028966 0.000017138 0.000005026 10 6 0.000031022 -0.000144159 0.000106140 11 6 0.000168525 -0.000016702 0.000022494 12 6 0.000071475 0.000031798 -0.000002833 13 6 -0.000316334 0.000119770 -0.000183212 14 6 -0.000441086 -0.000023739 -0.000121516 15 6 -0.000111963 -0.000009438 -0.000050379 16 1 0.000025194 -0.000007793 0.000003993 17 1 0.000004958 -0.000024236 -0.000002739 18 1 -0.000046133 0.000005353 -0.000022196 19 1 -0.000053969 -0.000018526 -0.000003740 20 1 -0.000006903 -0.000002830 -0.000010678 21 1 0.000084968 0.000029643 -0.000025604 22 1 0.000006013 0.000017958 -0.000040375 23 1 0.000039177 -0.000060110 0.000023408 24 1 -0.000049120 0.000014195 -0.000021735 25 1 -0.000013317 0.000033483 -0.000029316 26 1 0.000028575 0.000014772 0.000003571 27 1 0.000019562 0.000006448 -0.000000968 28 1 -0.000041417 -0.000037040 0.000087824 29 1 0.000003146 0.000013290 -0.000011682 30 1 0.000013037 -0.000012291 0.000020890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441086 RMS 0.000121846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 39 Maximum DWI gradient std dev = 0.028869230 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 9.09661 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262089 -1.004311 -0.686903 2 6 0 0.529941 0.109517 -0.472064 3 6 0 1.098775 1.331172 0.204649 4 6 0 2.616744 1.259080 0.431876 5 6 0 3.051733 -0.149546 0.854152 6 6 0 2.681422 -1.162863 -0.239192 7 1 0 3.145186 1.545045 -0.498411 8 1 0 4.138193 -0.175632 1.050455 9 1 0 2.850276 -2.194257 0.128920 10 6 0 -0.863866 0.143954 -0.904433 11 6 0 -1.755067 1.334860 -0.704825 12 6 0 -2.336655 1.018123 0.726781 13 6 0 -2.752349 -0.454394 1.020319 14 6 0 -1.884162 -1.594214 0.353657 15 6 0 -1.668892 -0.972128 -0.980838 16 1 0 -1.237250 2.305374 -0.709757 17 1 0 -1.571795 1.315933 1.468587 18 1 0 -2.736124 -0.610785 2.112477 19 1 0 -0.957603 -1.763291 0.928521 20 1 0 3.353411 -1.039629 -1.114887 21 1 0 2.555696 -0.427361 1.803852 22 1 0 2.916638 1.997995 1.196901 23 1 0 0.581618 1.463318 1.178420 24 1 0 -2.436959 -2.544512 0.334947 25 1 0 -3.798254 -0.595365 0.692885 26 1 0 -3.212138 1.668949 0.892074 27 1 0 -2.567410 1.403145 -1.448396 28 1 0 0.861795 2.233630 -0.394903 29 1 0 -2.485844 -1.041870 -1.690110 30 1 0 0.842128 -1.864795 -1.206683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350114 0.000000 3 C 2.505198 1.507964 0.000000 4 C 2.865256 2.548205 1.536573 0.000000 5 C 2.511633 2.861013 2.535433 1.533544 0.000000 6 C 1.496693 2.510389 2.986968 2.514025 1.536015 7 H 3.175027 2.983445 2.174358 1.107457 2.170207 8 H 3.460794 3.926685 3.496270 2.180790 1.104360 9 H 2.145665 3.324532 3.937276 3.474458 2.178851 10 C 2.426008 1.459735 2.547844 3.891513 4.302404 11 C 3.817758 2.603249 2.995258 4.517805 5.266801 12 C 4.363451 3.237309 3.488954 4.968017 5.514925 13 C 4.396900 3.649470 4.322583 5.666517 5.814457 14 C 3.365954 3.067965 4.180670 5.329687 5.167264 15 C 2.945859 2.502733 3.790851 5.033957 5.131094 16 H 4.147436 2.828648 2.691138 4.153471 5.183417 17 H 4.249773 3.104652 2.954610 4.315306 4.888985 18 H 4.896642 4.226803 4.702920 5.913883 5.940994 19 H 2.848276 2.771612 3.785284 4.707158 4.322554 20 H 2.134958 3.115404 3.527783 2.866917 2.181828 21 H 2.865336 3.093819 2.787921 2.174886 1.106872 22 H 3.911533 3.471040 2.175739 1.105077 2.178913 23 H 3.167280 2.135309 1.110470 2.177333 2.967819 24 H 4.135137 4.061728 5.247792 6.325869 6.010922 25 H 5.261000 4.537315 5.284961 6.682760 6.866373 26 H 5.445934 4.277365 4.378427 5.861368 6.522610 27 H 4.587023 3.495752 4.022270 5.516487 6.267962 28 H 3.275632 2.151265 1.109078 2.170981 3.469221 29 H 3.880056 3.450259 4.697972 5.986117 6.159080 30 H 1.089482 2.129561 3.503131 3.948763 3.474403 6 7 8 9 10 6 C 0.000000 7 H 2.759536 0.000000 8 H 2.181741 2.519083 0.000000 9 H 1.108058 3.803012 2.565698 0.000000 10 C 3.836585 4.266194 5.379992 4.508870 0.000000 11 C 5.112521 4.909100 6.331912 5.861654 1.500780 12 C 5.556159 5.641748 6.591925 6.130341 2.365193 13 C 5.622648 6.409775 6.896245 5.933897 2.762075 14 C 4.624078 5.989600 6.226288 4.777600 2.375926 15 C 4.417200 5.453829 6.203450 4.811242 1.378239 16 H 5.254150 4.452922 6.176497 6.136606 2.202056 17 H 5.210643 5.115808 5.916381 5.802660 2.739695 18 H 5.931690 6.786321 6.969468 6.135940 3.629976 19 H 3.868665 5.460229 5.338789 3.914721 2.646902 20 H 1.110674 2.665322 2.459894 1.770132 4.385269 21 H 2.175040 3.088414 1.770670 2.452366 4.399388 22 H 3.479758 1.769599 2.497658 4.326658 4.705877 23 H 3.649059 3.064363 3.918132 4.430138 2.858045 24 H 5.332581 6.969886 7.025395 5.302828 3.352393 25 H 6.570923 7.362873 7.955578 6.861302 3.421790 26 H 6.635735 6.508792 7.579903 7.229082 3.326775 27 H 5.966307 5.792786 7.328159 6.691828 2.187126 28 H 3.856353 2.387203 4.316062 4.882073 2.757585 29 H 5.368467 6.310371 7.220729 5.754220 2.157378 30 H 2.193570 4.175253 4.337279 2.434141 2.652705 11 12 13 14 15 11 C 0.000000 12 C 1.577359 0.000000 13 C 2.678082 1.557971 0.000000 14 C 3.117134 2.677364 1.580309 0.000000 15 C 2.325038 2.706099 2.333785 1.488022 0.000000 16 H 1.100025 2.220214 3.592354 4.093426 3.316899 17 H 2.181207 1.106335 2.174560 3.132028 3.353257 18 H 3.561628 2.175562 1.103417 2.187789 3.292134 19 H 3.591978 3.111068 2.223230 1.103434 2.185754 20 H 5.648265 6.324787 6.494760 5.467756 5.024545 21 H 5.289760 5.213886 5.365631 4.814244 5.089048 22 H 5.087350 5.364536 6.179224 6.054974 5.881434 23 H 3.003865 2.986384 3.849410 4.013578 3.957093 24 H 4.073773 3.585522 2.222115 1.099546 2.189431 25 H 3.139104 2.177329 1.104990 2.185526 2.734498 26 H 2.187409 1.103343 2.176336 3.563937 3.586739 27 H 1.103387 2.221011 3.095030 3.563480 2.582222 28 H 2.784206 3.600794 4.721268 4.770012 4.126086 29 H 2.674634 3.179181 2.786140 2.200929 1.084132 30 H 4.151515 4.706820 4.457469 3.152860 2.674524 16 17 18 19 20 16 H 0.000000 17 H 2.415802 0.000000 18 H 4.326154 2.341473 0.000000 19 H 4.395019 3.185989 2.427583 0.000000 20 H 5.694501 6.039923 6.905232 4.825354 0.000000 21 H 5.307778 4.493068 5.303985 3.859298 3.087112 22 H 4.580896 4.548082 6.292673 5.406389 3.842173 23 H 2.753643 2.177868 4.022658 3.583665 4.382561 24 H 5.104126 4.115421 2.643561 1.775143 6.155898 25 H 4.115875 3.035110 1.773019 3.080401 7.389974 26 H 2.621276 1.774179 2.629288 4.106644 7.380428 27 H 1.768879 3.083448 4.094410 4.274054 6.413618 28 H 2.123739 3.199551 5.227109 4.586615 4.176213 29 H 3.704608 4.046244 3.835119 3.116600 5.867519 30 H 4.686262 4.806363 5.039171 2.794356 2.644970 21 22 23 24 25 21 H 0.000000 22 H 2.526068 0.000000 23 H 2.804072 2.395525 0.000000 24 H 5.618418 7.073778 5.087825 0.000000 25 H 6.452530 7.215907 4.863866 2.404250 0.000000 26 H 6.204334 6.145168 3.810100 4.320248 2.347408 27 H 6.338304 6.117698 4.101239 4.333743 3.177122 28 H 3.845088 2.609932 1.774042 5.851932 5.559006 29 H 6.164618 6.838306 4.890169 2.522137 2.756892 30 H 3.750447 5.000195 4.102794 3.686604 5.172325 26 27 28 29 30 26 H 0.000000 27 H 2.442157 0.000000 28 H 4.309537 3.682255 0.000000 29 H 3.813623 2.458288 4.859336 0.000000 30 H 5.773144 4.728933 4.178093 3.462124 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632711 0.6267581 0.5539778 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2613635881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000001 0.000167 -0.000218 Rot= 1.000000 -0.000053 -0.000030 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663293528350E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.69D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.11D-07 Max=5.66D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.82D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.92D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=9.32D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086717 -0.000086756 0.000189204 2 6 -0.000001767 -0.000149424 0.000237771 3 6 -0.000070915 -0.000166796 0.000380317 4 6 -0.000014207 0.000123340 -0.000221561 5 6 0.000396641 0.000233032 -0.000267146 6 6 0.000168200 0.000058104 -0.000019499 7 1 -0.000050014 0.000001903 -0.000014764 8 1 0.000013503 0.000036028 -0.000063240 9 1 0.000022918 0.000014648 0.000006488 10 6 0.000032056 -0.000115510 0.000108731 11 6 0.000140881 -0.000012345 0.000024374 12 6 0.000014760 0.000022966 -0.000016749 13 6 -0.000301736 0.000095245 -0.000175843 14 6 -0.000374539 -0.000015070 -0.000098907 15 6 -0.000080438 -0.000005813 -0.000033476 16 1 0.000021289 -0.000006644 0.000005954 17 1 -0.000002147 -0.000019361 -0.000001183 18 1 -0.000044169 0.000004873 -0.000022114 19 1 -0.000046853 -0.000013528 -0.000001428 20 1 -0.000007091 -0.000006625 -0.000007651 21 1 0.000079325 0.000028650 -0.000027319 22 1 0.000007089 0.000014626 -0.000041481 23 1 0.000043044 -0.000054458 0.000016120 24 1 -0.000040174 0.000011291 -0.000018703 25 1 -0.000012043 0.000026637 -0.000028473 26 1 0.000018390 0.000011562 -0.000000736 27 1 0.000018777 0.000005945 -0.000001937 28 1 -0.000033300 -0.000038250 0.000085367 29 1 0.000005192 0.000011110 -0.000009451 30 1 0.000010610 -0.000009379 0.000017338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396641 RMS 0.000108962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 43 Maximum DWI gradient std dev = 0.034400523 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 9.27489 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263801 -1.006213 -0.682772 2 6 0 0.529938 0.106165 -0.466700 3 6 0 1.097037 1.327048 0.213015 4 6 0 2.617114 1.261759 0.426840 5 6 0 3.060734 -0.144479 0.848014 6 6 0 2.684994 -1.161845 -0.239708 7 1 0 3.136105 1.547901 -0.508702 8 1 0 4.148962 -0.166216 1.035001 9 1 0 2.856040 -2.191777 0.131539 10 6 0 -0.862951 0.141679 -0.901860 11 6 0 -1.751991 1.334686 -0.704229 12 6 0 -2.336822 1.018678 0.726137 13 6 0 -2.759263 -0.452519 1.016268 14 6 0 -1.892326 -1.594564 0.351658 15 6 0 -1.670482 -0.972273 -0.981625 16 1 0 -1.231825 2.304017 -0.707952 17 1 0 -1.571688 1.311877 1.469489 18 1 0 -2.748143 -0.610341 2.108274 19 1 0 -0.968216 -1.766963 0.929447 20 1 0 3.352921 -1.041686 -1.119006 21 1 0 2.573999 -0.422005 1.802602 22 1 0 2.920895 2.003293 1.187783 23 1 0 0.587198 1.449517 1.191907 24 1 0 -2.448109 -2.543070 0.330317 25 1 0 -3.804301 -0.589232 0.684297 26 1 0 -3.209611 1.673118 0.891326 27 1 0 -2.562677 1.404921 -1.449377 28 1 0 0.849951 2.232291 -0.378226 29 1 0 -2.485322 -1.039111 -1.693666 30 1 0 0.844559 -1.867214 -1.202315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350047 0.000000 3 C 2.504865 1.508034 0.000000 4 C 2.864681 2.547570 1.536431 0.000000 5 C 2.512939 2.862905 2.534704 1.533523 0.000000 6 C 1.496769 2.510705 2.986829 2.514508 1.536018 7 H 3.171644 2.978669 2.174270 1.107460 2.170371 8 H 3.461285 3.927675 3.495675 2.180718 1.104389 9 H 2.145668 3.324031 3.934827 3.474364 2.178684 10 C 2.426671 1.459715 2.547469 3.889843 4.305723 11 C 3.817757 2.602477 2.993051 4.513725 5.268749 12 C 4.364596 3.236334 3.485653 4.968919 5.522808 13 C 4.402085 3.651050 4.322397 5.673764 5.830571 14 C 3.373031 3.070758 4.182264 5.338472 5.184778 15 C 2.949657 2.504001 3.791200 5.035687 5.139769 16 H 4.145649 2.827113 2.688168 4.145888 5.180949 17 H 4.248031 3.101517 2.949754 4.316908 4.895563 18 H 4.903299 4.229620 4.704348 5.926041 5.962242 19 H 2.856552 2.775303 3.788331 4.720209 4.344137 20 H 2.134475 3.116456 3.531882 2.870002 2.181632 21 H 2.869669 3.099496 2.787003 2.174774 1.106874 22 H 3.911786 3.471755 2.175762 1.105074 2.178973 23 H 3.162724 2.135146 1.110479 2.177416 2.962679 24 H 4.143254 4.064782 5.249727 6.335814 6.030639 25 H 5.265776 4.538061 5.283687 6.687827 6.881374 26 H 5.446834 4.275956 4.373452 5.859666 6.528610 27 H 4.587285 3.495238 4.020338 5.510982 6.269083 28 H 3.279014 2.151894 1.109091 2.170928 3.469909 29 H 3.883157 3.450927 4.697598 5.985432 6.165974 30 H 1.089500 2.129399 3.502885 3.947983 3.476075 6 7 8 9 10 6 C 0.000000 7 H 2.760178 0.000000 8 H 2.181596 2.519345 0.000000 9 H 1.108081 3.804411 2.567253 0.000000 10 C 3.837386 4.257286 5.381961 4.510414 0.000000 11 C 5.112268 4.896649 6.332367 5.862457 1.500905 12 C 5.559332 5.635409 6.600361 6.134036 2.364699 13 C 5.632099 6.409569 6.914180 5.944694 2.761934 14 C 4.635603 5.991696 6.245342 4.790835 2.376018 15 C 4.422278 5.447771 6.211475 4.818270 1.378171 16 H 5.250993 4.437367 6.171937 6.134131 2.202130 17 H 5.211525 5.111973 5.924472 5.802627 2.737694 18 H 5.944421 6.791976 6.994227 6.149413 3.630480 19 H 3.883173 5.468277 5.362746 3.929639 2.647203 20 H 1.110734 2.669352 2.457616 1.770159 4.384186 21 H 2.175020 3.088465 1.770635 2.450325 4.409590 22 H 3.480155 1.769678 2.497651 4.326485 4.706348 23 H 3.642729 3.065726 3.914253 4.419395 2.863081 24 H 5.346163 6.973051 7.047507 5.319485 3.352441 25 H 6.579712 7.359335 7.972222 6.872688 3.420769 26 H 6.637967 6.499528 7.586328 7.232345 3.326805 27 H 5.965705 5.777666 7.327121 6.693133 2.187378 28 H 3.860923 2.389961 4.316657 4.884326 2.752978 29 H 5.372264 6.300572 7.226430 5.761091 2.157152 30 H 2.193481 4.170766 4.337978 2.435276 2.653585 11 12 13 14 15 11 C 0.000000 12 C 1.577288 0.000000 13 C 2.677463 1.557900 0.000000 14 C 3.116906 2.677097 1.580365 0.000000 15 C 2.325006 2.706353 2.333915 1.487987 0.000000 16 H 1.100086 2.220299 3.592282 4.093651 3.316835 17 H 2.181303 1.106331 2.174589 3.130456 3.351874 18 H 3.561688 2.175590 1.103408 2.187879 3.292388 19 H 3.592135 3.110340 2.223319 1.103422 2.185613 20 H 5.646177 6.326360 6.501177 5.475504 5.025760 21 H 5.299467 5.229771 5.391004 4.840268 5.105911 22 H 5.085530 5.369002 6.190689 6.067189 5.885666 23 H 3.013357 2.992066 3.853231 4.015033 3.960609 24 H 4.073311 3.585402 2.222104 1.099552 2.189361 25 H 3.137107 2.177297 1.104989 2.185632 2.734081 26 H 2.187462 1.103330 2.176409 3.564299 3.588169 27 H 1.103354 2.221049 3.093240 3.562305 2.581832 28 H 2.771655 3.584410 4.709484 4.764204 4.121395 29 H 2.674261 3.179937 2.786194 2.200801 1.084175 30 H 4.152387 4.708342 4.462174 3.159068 2.678628 16 17 18 19 20 16 H 0.000000 17 H 2.416837 0.000000 18 H 4.327104 2.342438 0.000000 19 H 4.395845 3.183564 2.428074 0.000000 20 H 5.690571 6.040806 6.915517 4.836777 0.000000 21 H 5.312097 4.505999 5.334238 3.888264 3.086505 22 H 4.574859 4.554198 6.310022 5.422800 3.844453 23 H 2.765588 2.181006 4.025822 3.582450 4.381282 24 H 5.104077 4.114176 2.643216 1.775213 6.164953 25 H 4.114229 3.035672 1.773027 3.080670 7.394758 26 H 2.620565 1.774136 2.628326 4.106027 7.380949 27 H 1.768969 3.083910 4.092989 4.273402 6.410096 28 H 2.108946 3.182067 5.216274 4.583643 4.187188 29 H 3.703970 4.045667 3.835058 3.116425 5.866457 30 H 4.685609 4.804519 5.044525 2.800110 2.642029 21 22 23 24 25 21 H 0.000000 22 H 2.525947 0.000000 23 H 2.796948 2.398506 0.000000 24 H 5.646956 7.087375 5.088829 0.000000 25 H 6.477752 7.225161 4.868206 2.404587 0.000000 26 H 6.218528 6.146544 3.815246 4.320978 2.348349 27 H 6.348107 6.114101 4.110971 4.332098 3.173459 28 H 3.843649 2.606461 1.774004 5.846649 5.545449 29 H 6.180731 6.840041 4.894913 2.521862 2.756230 30 H 3.756210 5.000456 4.098687 3.694240 5.177300 26 27 28 29 30 26 H 0.000000 27 H 2.443224 0.000000 28 H 4.290044 3.671231 0.000000 29 H 3.816145 2.457428 4.853503 0.000000 30 H 5.775255 4.730450 4.181518 3.466307 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7668879 0.6256504 0.5527889 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1923889364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000011 0.000145 -0.000232 Rot= 1.000000 -0.000047 -0.000028 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662700099495E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.70D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.12D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.82D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.86D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=9.36D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073673 -0.000068622 0.000168378 2 6 0.000002929 -0.000119859 0.000221219 3 6 -0.000042040 -0.000141172 0.000350993 4 6 -0.000000557 0.000105017 -0.000214827 5 6 0.000361947 0.000201248 -0.000250531 6 6 0.000143075 0.000040464 -0.000011990 7 1 -0.000047179 -0.000001794 -0.000010759 8 1 0.000008768 0.000030577 -0.000059216 9 1 0.000018096 0.000012797 0.000007345 10 6 0.000032247 -0.000091140 0.000109860 11 6 0.000117085 -0.000008342 0.000026273 12 6 -0.000031066 0.000016222 -0.000028039 13 6 -0.000285159 0.000073610 -0.000166936 14 6 -0.000317471 -0.000008858 -0.000080655 15 6 -0.000055104 -0.000002310 -0.000019837 16 1 0.000017764 -0.000005749 0.000007574 17 1 -0.000007780 -0.000015003 -0.000000034 18 1 -0.000041645 0.000004279 -0.000021766 19 1 -0.000040746 -0.000009598 0.000000192 20 1 -0.000007436 -0.000009282 -0.000004867 21 1 0.000073850 0.000027427 -0.000028813 22 1 0.000007413 0.000011453 -0.000041848 23 1 0.000045459 -0.000048744 0.000009397 24 1 -0.000032696 0.000008814 -0.000016175 25 1 -0.000010909 0.000020709 -0.000027112 26 1 0.000009906 0.000008946 -0.000004320 27 1 0.000018203 0.000005505 -0.000002394 28 1 -0.000025783 -0.000038908 0.000081770 29 1 0.000006699 0.000009390 -0.000007532 30 1 0.000008455 -0.000007080 0.000014650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361947 RMS 0.000097872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.040249826 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 9.45319 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265399 -1.007913 -0.678670 2 6 0 0.530042 0.103140 -0.461178 3 6 0 1.095770 1.323068 0.221504 4 6 0 2.617870 1.264259 0.421467 5 6 0 3.069862 -0.139595 0.841641 6 6 0 2.688325 -1.161141 -0.240132 7 1 0 3.127151 1.550188 -0.519462 8 1 0 4.159789 -0.157215 1.019090 9 1 0 2.861044 -2.189571 0.134574 10 6 0 -0.861947 0.139719 -0.898990 11 6 0 -1.749137 1.334586 -0.703522 12 6 0 -2.338078 1.019128 0.725205 13 6 0 -2.766496 -0.450930 1.012005 14 6 0 -1.900030 -1.594826 0.349861 15 6 0 -1.671654 -0.972334 -0.982183 16 1 0 -1.226734 2.302796 -0.705552 17 1 0 -1.573483 1.308409 1.470619 18 1 0 -2.760696 -0.609984 2.103864 19 1 0 -0.978436 -1.769943 0.930824 20 1 0 3.352313 -1.044680 -1.122977 21 1 0 2.592588 -0.416485 1.801180 22 1 0 2.925899 2.008503 1.178034 23 1 0 0.593698 1.435906 1.205546 24 1 0 -2.458238 -2.541848 0.325872 25 1 0 -3.810471 -0.584022 0.675250 26 1 0 -3.208747 1.676600 0.889486 27 1 0 -2.557724 1.406788 -1.450717 28 1 0 0.838649 2.231074 -0.361173 29 1 0 -2.484296 -1.036504 -1.697044 30 1 0 0.846700 -1.869243 -1.198156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349996 0.000000 3 C 2.504508 1.508088 0.000000 4 C 2.863956 2.546818 1.536305 0.000000 5 C 2.514241 2.864776 2.533968 1.533509 0.000000 6 C 1.496834 2.511066 2.986744 2.515004 1.536021 7 H 3.167862 2.973604 2.174194 1.107461 2.170542 8 H 3.461729 3.928618 3.495081 2.180654 1.104418 9 H 2.145638 3.323403 3.932224 3.474245 2.178520 10 C 2.427180 1.459675 2.547250 3.888101 4.308937 11 C 3.817767 2.601893 2.991538 4.510132 5.271004 12 C 4.366326 3.236148 3.483878 4.971294 5.531909 13 C 4.407356 3.653002 4.323084 5.681725 5.847138 14 C 3.379686 3.073454 4.183945 5.347047 5.201862 15 C 2.952908 2.505106 3.791618 5.037122 5.147986 16 H 4.143941 2.825681 2.685764 4.138806 5.178786 17 H 4.247827 3.099892 2.947103 4.320892 4.904384 18 H 4.910222 4.232841 4.706623 5.939042 5.984136 19 H 2.864603 2.778779 3.791066 4.732783 4.365169 20 H 2.134003 3.117800 3.536361 2.873310 2.181440 21 H 2.874173 3.105216 2.786016 2.174660 1.106875 22 H 3.911952 3.472399 2.175808 1.105067 2.179039 23 H 3.158116 2.135014 1.110471 2.177501 2.957367 24 H 4.150606 4.067582 5.251613 6.345270 6.049522 25 H 5.270411 4.539131 5.283378 6.693587 6.896679 26 H 5.448275 4.275350 4.370361 5.859909 6.536191 27 H 4.587277 3.494709 4.018874 5.505648 6.270242 28 H 3.282371 2.152521 1.109098 2.170918 3.470612 29 H 3.885629 3.451433 4.697370 5.984455 6.172361 30 H 1.089525 2.129249 3.502617 3.947031 3.477773 6 7 8 9 10 6 C 0.000000 7 H 2.760779 0.000000 8 H 2.181448 2.519664 0.000000 9 H 1.108108 3.805834 2.568964 0.000000 10 C 3.838068 4.248102 5.383775 4.511597 0.000000 11 C 5.112187 4.884520 6.333108 5.863092 1.501007 12 C 5.563289 5.630271 6.610024 6.138034 2.364389 13 C 5.641571 6.409753 6.932513 5.954995 2.761896 14 C 4.646415 5.993278 6.263864 4.802904 2.376108 15 C 4.426703 5.441117 6.218941 4.824330 1.378117 16 H 5.248159 4.422371 6.167712 6.131648 2.202133 17 H 5.214246 5.110268 5.934841 5.803956 2.736268 18 H 5.957343 6.798156 7.019604 6.162562 3.631037 19 H 3.897039 5.475622 5.386096 3.943565 2.647375 20 H 1.110792 2.673624 2.455211 1.770185 4.383259 21 H 2.175003 3.088517 1.770594 2.448158 4.419739 22 H 3.480558 1.769758 2.497615 4.326296 4.706821 23 H 3.636221 3.067098 3.910217 4.408165 2.868462 24 H 5.358528 6.975379 7.068613 5.334365 3.352496 25 H 6.588273 7.356139 7.989082 6.883257 3.419916 26 H 6.641105 6.491896 7.594405 7.235989 3.326878 27 H 5.964965 5.762430 7.326051 6.694027 2.187585 28 H 3.865628 2.392885 4.317293 4.886507 2.748644 29 H 5.375326 6.290152 7.231486 5.766892 2.156944 30 H 2.193354 4.165764 4.338638 2.436465 2.654223 11 12 13 14 15 11 C 0.000000 12 C 1.577222 0.000000 13 C 2.676961 1.557840 0.000000 14 C 3.116704 2.676850 1.580411 0.000000 15 C 2.324981 2.706514 2.333951 1.487949 0.000000 16 H 1.100154 2.220351 3.592196 4.093737 3.316769 17 H 2.181382 1.106314 2.174598 3.129138 3.350770 18 H 3.561744 2.175617 1.103398 2.187965 3.292567 19 H 3.592098 3.109634 2.223409 1.103412 2.185481 20 H 5.644611 6.328952 6.507727 5.482610 5.026460 21 H 5.309459 5.246921 5.416989 4.866048 5.122483 22 H 5.084326 5.375256 6.203204 6.079427 5.889772 23 H 3.023852 2.999957 3.858564 4.016990 3.964543 24 H 4.072986 3.585311 2.222102 1.099555 2.189314 25 H 3.135470 2.177275 1.104989 2.185724 2.733571 26 H 2.187490 1.103323 2.176461 3.564571 3.589242 27 H 1.103325 2.221072 3.091876 3.561507 2.581641 28 H 2.759987 3.569402 4.698493 4.758513 4.116929 29 H 2.673877 3.180298 2.785944 2.200662 1.084219 30 H 4.153017 4.710076 4.466722 3.164835 2.682013 16 17 18 19 20 16 H 0.000000 17 H 2.417594 0.000000 18 H 4.327834 2.343225 0.000000 19 H 4.396201 3.181464 2.428576 0.000000 20 H 5.687487 6.043776 6.926063 4.847627 0.000000 21 H 5.316523 4.521137 5.365325 3.916833 3.085856 22 H 4.569340 4.562913 6.328586 5.438897 3.846869 23 H 2.778088 2.187052 4.030460 3.581137 4.380100 24 H 5.104019 4.113115 2.642884 1.775280 6.172777 25 H 4.112910 3.036119 1.773031 3.080933 7.399412 26 H 2.620046 1.774082 2.627533 4.105443 7.382606 27 H 1.769077 3.084251 4.091896 4.272880 6.406687 28 H 2.095125 3.166252 5.206084 4.580305 4.198739 29 H 3.703436 4.045032 3.834739 3.116286 5.864778 30 H 4.684836 4.803865 5.049988 2.805982 2.638874 21 22 23 24 25 21 H 0.000000 22 H 2.525861 0.000000 23 H 2.789568 2.401621 0.000000 24 H 5.674904 7.100760 5.090252 0.000000 25 H 6.503457 7.235514 4.874221 2.404928 0.000000 26 H 6.234395 6.150390 3.823143 4.321600 2.349124 27 H 6.358056 6.110852 4.121655 4.331038 3.170557 28 H 3.842088 2.602942 1.773951 5.841428 5.532925 29 H 6.196511 6.841663 4.900193 2.521692 2.755224 30 H 3.762267 5.000626 4.094606 3.701037 5.181764 26 27 28 29 30 26 H 0.000000 27 H 2.444008 0.000000 28 H 4.272354 3.660861 0.000000 29 H 3.817840 2.456776 4.848050 0.000000 30 H 5.777361 4.731413 4.184878 3.469564 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706455 0.6244824 0.5515443 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1169378671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000021 0.000123 -0.000246 Rot= 1.000000 -0.000042 -0.000026 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662166547819E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.70D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.12D-07 Max=5.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.83D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.83D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=9.40D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062342 -0.000054422 0.000150997 2 6 0.000006578 -0.000095649 0.000205014 3 6 -0.000018016 -0.000118383 0.000320322 4 6 0.000009471 0.000089578 -0.000205092 5 6 0.000328972 0.000173089 -0.000233569 6 6 0.000122196 0.000027022 -0.000006134 7 1 -0.000044190 -0.000004540 -0.000006869 8 1 0.000004564 0.000025778 -0.000055124 9 1 0.000014335 0.000011488 0.000007709 10 6 0.000031586 -0.000071030 0.000109285 11 6 0.000096946 -0.000004887 0.000028164 12 6 -0.000065288 0.000011137 -0.000036178 13 6 -0.000267091 0.000055210 -0.000157030 14 6 -0.000269415 -0.000004638 -0.000066313 15 6 -0.000035469 0.000000849 -0.000009291 16 1 0.000014607 -0.000005107 0.000008798 17 1 -0.000012003 -0.000011409 0.000000581 18 1 -0.000038791 0.000003611 -0.000021200 19 1 -0.000035628 -0.000006607 0.000001198 20 1 -0.000007864 -0.000010946 -0.000002345 21 1 0.000068495 0.000026034 -0.000029985 22 1 0.000007154 0.000008572 -0.000041458 23 1 0.000046380 -0.000043096 0.000003567 24 1 -0.000026556 0.000006821 -0.000014095 25 1 -0.000009804 0.000015794 -0.000025417 26 1 0.000003478 0.000006753 -0.000007079 27 1 0.000017751 0.000005092 -0.000002336 28 1 -0.000019089 -0.000038837 0.000077119 29 1 0.000007734 0.000008053 -0.000005905 30 1 0.000006614 -0.000005330 0.000012665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328972 RMS 0.000088233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 13 Maximum DWI gradient std dev = 0.046073935 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17831 NET REACTION COORDINATE UP TO THIS POINT = 9.63149 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266879 -1.009439 -0.674574 2 6 0 0.530246 0.100419 -0.455528 3 6 0 1.094966 1.319261 0.230008 4 6 0 2.618973 1.266588 0.415827 5 6 0 3.079060 -0.134901 0.835079 6 6 0 2.691432 -1.160718 -0.240474 7 1 0 3.118394 1.551978 -0.530533 8 1 0 4.170605 -0.148638 1.002831 9 1 0 2.865392 -2.187608 0.137953 10 6 0 -0.860866 0.138055 -0.895847 11 6 0 -1.746491 1.334560 -0.702694 12 6 0 -2.340320 1.019477 0.724024 13 6 0 -2.773985 -0.449621 1.007569 14 6 0 -1.907303 -1.595025 0.348229 15 6 0 -1.672452 -0.972308 -0.982537 16 1 0 -1.221970 2.301708 -0.702587 17 1 0 -1.577000 1.305491 1.471957 18 1 0 -2.773647 -0.609733 2.099280 19 1 0 -0.988278 -1.772333 0.932572 20 1 0 3.351578 -1.048464 -1.126807 21 1 0 2.611352 -0.410849 1.799589 22 1 0 2.931506 2.013596 1.167793 23 1 0 0.601002 1.422645 1.219152 24 1 0 -2.467436 -2.540839 0.321566 25 1 0 -3.816732 -0.579681 0.665854 26 1 0 -3.209407 1.679443 0.886667 27 1 0 -2.552580 1.408743 -1.452354 28 1 0 0.827990 2.229951 -0.343986 29 1 0 -2.482827 -1.034009 -1.700253 30 1 0 0.848540 -1.870952 -1.194112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349961 0.000000 3 C 2.504130 1.508127 0.000000 4 C 2.863116 2.545976 1.536197 0.000000 5 C 2.515526 2.866618 2.533245 1.533500 0.000000 6 C 1.496890 2.511462 2.986696 2.515511 1.536024 7 H 3.163814 2.968361 2.174130 1.107460 2.170715 8 H 3.462122 3.929511 3.494501 2.180596 1.104445 9 H 2.145583 3.322679 3.929506 3.474105 2.178359 10 C 2.427551 1.459619 2.547170 3.886303 4.312033 11 C 3.817790 2.601485 2.990659 4.506993 5.273519 12 C 4.368576 3.236689 3.483549 4.975001 5.542076 13 C 4.412662 3.655289 4.324619 5.690301 5.864038 14 C 3.385921 3.076068 4.185768 5.355424 5.218505 15 C 2.955653 2.506064 3.792118 5.038294 5.155759 16 H 4.142324 2.824353 2.683864 4.132211 5.176905 17 H 4.249017 3.099659 2.946528 4.327021 4.915205 18 H 4.917304 4.236398 4.709709 5.952725 6.006484 19 H 2.872395 2.782073 3.793607 4.744926 4.385650 20 H 2.133544 3.119369 3.541097 2.876785 2.181252 21 H 2.878784 3.110941 2.785012 2.174545 1.106877 22 H 3.912038 3.472963 2.175873 1.105057 2.179107 23 H 3.153510 2.134910 1.110448 2.177588 2.951988 24 H 4.157233 4.070161 5.253519 6.354285 6.067607 25 H 5.274897 4.540512 5.284006 6.699964 6.912193 26 H 5.450201 4.275489 4.369045 5.861924 6.545176 27 H 4.587027 3.494165 4.017828 5.500479 6.271408 28 H 3.285660 2.153137 1.109099 2.170945 3.471316 29 H 3.887534 3.451793 4.697275 5.983219 6.178260 30 H 1.089555 2.129113 3.502328 3.945946 3.479470 6 7 8 9 10 6 C 0.000000 7 H 2.761367 0.000000 8 H 2.181298 2.520009 0.000000 9 H 1.108139 3.807281 2.570796 0.000000 10 C 3.838639 4.238767 5.385430 4.512477 0.000000 11 C 5.112262 4.872784 6.334091 5.863601 1.501087 12 C 5.567947 5.626281 6.620753 6.142338 2.364248 13 C 5.651023 6.410328 6.951111 5.964848 2.761953 14 C 4.656561 5.994454 6.281838 4.813937 2.376199 15 C 4.430535 5.434017 6.225868 4.829543 1.378076 16 H 5.245632 4.408000 6.163806 6.129192 2.202076 17 H 5.218632 5.110523 5.947229 5.806562 2.735370 18 H 5.970354 6.804782 7.045384 6.175375 3.631625 19 H 3.910291 5.482379 5.408825 3.956595 2.647438 20 H 1.110846 2.678099 2.452722 1.770210 4.382448 21 H 2.174987 3.088567 1.770550 2.445903 4.429781 22 H 3.480965 1.769839 2.497565 4.326090 4.707266 23 H 3.629624 3.068451 3.906122 4.396633 2.874100 24 H 5.369781 6.977014 7.088747 5.347667 3.352557 25 H 6.596608 7.353318 8.006053 6.893105 3.419240 26 H 6.645063 6.485813 7.603943 7.240017 3.326992 27 H 5.964096 5.747192 7.324928 6.694568 2.187749 28 H 3.870370 2.395913 4.317948 4.888568 2.744597 29 H 5.377730 6.279272 7.235931 5.771763 2.156749 30 H 2.193196 4.160412 4.339243 2.437695 2.654645 11 12 13 14 15 11 C 0.000000 12 C 1.577160 0.000000 13 C 2.676574 1.557791 0.000000 14 C 3.116531 2.676629 1.580449 0.000000 15 C 2.324959 2.706585 2.333903 1.487908 0.000000 16 H 1.100226 2.220370 3.592102 4.093705 3.316699 17 H 2.181440 1.106285 2.174592 3.128076 3.349929 18 H 3.561794 2.175644 1.103389 2.188043 3.292672 19 H 3.591902 3.108972 2.223497 1.103404 2.185355 20 H 5.643490 6.332429 6.514346 5.489106 5.026678 21 H 5.319649 5.265143 5.443405 4.891519 5.138720 22 H 5.083647 5.383062 6.216570 6.091625 5.893724 23 H 3.035123 3.009829 3.865319 4.019506 3.968858 24 H 4.072786 3.585245 2.222108 1.099557 2.189286 25 H 3.134189 2.177264 1.104991 2.185801 2.733000 26 H 2.187495 1.103323 2.176494 3.564762 3.589978 27 H 1.103301 2.221082 3.090916 3.561053 2.581619 28 H 2.749245 3.555852 4.688394 4.753044 4.112715 29 H 2.673469 3.180288 2.785424 2.200511 1.084265 30 H 4.153431 4.711969 4.471049 3.170114 2.684721 16 17 18 19 20 16 H 0.000000 17 H 2.418085 0.000000 18 H 4.328354 2.343839 0.000000 19 H 4.396153 3.179706 2.429072 0.000000 20 H 5.685152 6.048600 6.936750 4.857919 0.000000 21 H 5.321016 4.538222 5.396998 3.944958 3.085170 22 H 4.564285 4.573899 6.348094 5.454658 3.849397 23 H 2.790889 2.195752 4.036513 3.579919 4.378992 24 H 5.103953 4.112242 2.642575 1.775342 6.179474 25 H 4.111912 3.036458 1.773030 3.081186 7.403922 26 H 2.619703 1.774023 2.626908 4.104909 7.385261 27 H 1.769198 3.084480 4.091115 4.272488 6.403353 28 H 2.082326 3.152182 5.196647 4.576757 4.210618 29 H 3.702987 4.044343 3.834193 3.116178 5.862537 30 H 4.683984 4.804265 5.055428 2.811834 2.635567 21 22 23 24 25 21 H 0.000000 22 H 2.525786 0.000000 23 H 2.782106 2.404810 0.000000 24 H 5.702236 7.113899 5.092168 0.000000 25 H 6.529481 7.246775 4.881784 2.405260 0.000000 26 H 6.251719 6.156420 3.833498 4.322111 2.349733 27 H 6.368064 6.107882 4.133064 4.330501 3.168394 28 H 3.840458 2.599436 1.773885 5.836371 5.521526 29 H 6.211915 6.843142 4.905923 2.521612 2.753939 30 H 3.768508 5.000705 4.090587 3.706984 5.185713 26 27 28 29 30 26 H 0.000000 27 H 2.444528 0.000000 28 H 4.256541 3.651180 0.000000 29 H 3.818756 2.456289 4.842975 0.000000 30 H 5.779436 4.731882 4.188143 3.471983 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7745106 0.6232639 0.5502533 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0355642447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000029 0.000104 -0.000258 Rot= 1.000000 -0.000037 -0.000024 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661685980544E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.71D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=5.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.83D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.80D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=9.43D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052700 -0.000043553 0.000136289 2 6 0.000009212 -0.000076228 0.000188877 3 6 0.000001111 -0.000098425 0.000288993 4 6 0.000016101 0.000076670 -0.000193016 5 6 0.000297381 0.000148547 -0.000216172 6 6 0.000104851 0.000017230 -0.000001470 7 1 -0.000041077 -0.000006457 -0.000003275 8 1 0.000000834 0.000021617 -0.000050965 9 1 0.000011449 0.000010599 0.000007704 10 6 0.000030147 -0.000054922 0.000106877 11 6 0.000080148 -0.000002079 0.000029953 12 6 -0.000088127 0.000007266 -0.000040978 13 6 -0.000247894 0.000040131 -0.000146480 14 6 -0.000229412 -0.000001956 -0.000055337 15 6 -0.000020863 0.000003529 -0.000001531 16 1 0.000011821 -0.000004687 0.000009611 17 1 -0.000014914 -0.000008685 0.000000679 18 1 -0.000035776 0.000002926 -0.000020496 19 1 -0.000031396 -0.000004402 0.000001685 20 1 -0.000008292 -0.000011787 -0.000000085 21 1 0.000063223 0.000024545 -0.000030805 22 1 0.000006455 0.000006062 -0.000040367 23 1 0.000045926 -0.000037639 -0.000001288 24 1 -0.000021576 0.000005307 -0.000012390 25 1 -0.000008623 0.000011897 -0.000023520 26 1 -0.000000861 0.000004876 -0.000008962 27 1 0.000017317 0.000004685 -0.000001837 28 1 -0.000013324 -0.000038043 0.000071634 29 1 0.000008362 0.000007023 -0.000004540 30 1 0.000005097 -0.000004047 0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297381 RMS 0.000079656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 13 Maximum DWI gradient std dev = 0.051692047 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 9.80982 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268244 -1.010829 -0.670459 2 6 0 0.530538 0.097967 -0.449783 3 6 0 1.094593 1.315639 0.238434 4 6 0 2.620369 1.268769 0.409980 5 6 0 3.088280 -0.130381 0.828371 6 6 0 2.694339 -1.160531 -0.240733 7 1 0 3.109873 1.553353 -0.541786 8 1 0 4.181352 -0.140461 0.986317 9 1 0 2.869202 -2.185848 0.141620 10 6 0 -0.859720 0.136657 -0.892464 11 6 0 -1.744030 1.334601 -0.701735 12 6 0 -2.343396 1.019726 0.722647 13 6 0 -2.781676 -0.448576 1.002990 14 6 0 -1.914203 -1.595184 0.346717 15 6 0 -1.672933 -0.972195 -0.982723 16 1 0 -1.217507 2.300744 -0.699101 17 1 0 -1.581967 1.303026 1.473484 18 1 0 -2.786897 -0.609611 2.094544 19 1 0 -0.997793 -1.774251 0.934605 20 1 0 3.350716 -1.052893 -1.130496 21 1 0 2.630200 -0.405123 1.797834 22 1 0 2.937569 2.018564 1.157184 23 1 0 0.608975 1.409845 1.232576 24 1 0 -2.475839 -2.540028 0.317342 25 1 0 -3.823056 -0.576103 0.656184 26 1 0 -3.211358 1.681726 0.883044 27 1 0 -2.547278 1.410780 -1.454209 28 1 0 0.818017 2.228891 -0.326870 29 1 0 -2.480987 -1.031581 -1.703317 30 1 0 0.850092 -1.872420 -1.190089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349939 0.000000 3 C 2.503736 1.508153 0.000000 4 C 2.862195 2.545067 1.536105 0.000000 5 C 2.516786 2.868425 2.532546 1.533497 0.000000 6 C 1.496938 2.511882 2.986671 2.516027 1.536027 7 H 3.159618 2.963036 2.174076 1.107457 2.170888 8 H 3.462463 3.930354 3.493944 2.180541 1.104471 9 H 2.145509 3.321884 3.926706 3.473948 2.178202 10 C 2.427805 1.459548 2.547207 3.884464 4.315007 11 C 3.817828 2.601231 2.990327 4.504245 5.276231 12 C 4.371251 3.237859 3.484508 4.979835 5.553110 13 C 4.417964 3.657870 4.326945 5.699388 5.881167 14 C 3.391767 3.078625 4.187776 5.363635 5.234738 15 C 2.957959 2.506901 3.792704 5.039244 5.163124 16 H 4.140808 2.823127 2.682388 4.126055 5.175262 17 H 4.251367 3.100613 2.947792 4.334957 4.927681 18 H 4.924467 4.240240 4.713565 5.966958 6.029142 19 H 2.879924 2.785233 3.796070 4.756711 4.405631 20 H 2.133095 3.121098 3.545984 2.880379 2.181069 21 H 2.883448 3.116643 2.784033 2.174431 1.106878 22 H 3.912052 3.473448 2.175952 1.105044 2.179173 23 H 3.148943 2.134833 1.110413 2.177676 2.946631 24 H 4.163214 4.072566 5.255509 6.362928 6.084979 25 H 5.279233 4.542170 5.285496 6.706854 6.927833 26 H 5.452528 4.276273 4.369297 5.865439 6.555316 27 H 4.586574 3.493609 4.017128 5.495448 6.272548 28 H 3.288851 2.153739 1.109095 2.171004 3.472008 29 H 3.888953 3.452029 4.697298 5.981762 6.183716 30 H 1.089590 2.128989 3.502025 3.944765 3.481145 6 7 8 9 10 6 C 0.000000 7 H 2.761968 0.000000 8 H 2.181147 2.520352 0.000000 9 H 1.108173 3.808752 2.572715 0.000000 10 C 3.839112 4.229382 5.386931 4.513116 0.000000 11 C 5.112467 4.861462 6.335257 5.864019 1.501150 12 C 5.573185 5.623317 6.632338 6.146908 2.364253 13 C 5.660429 6.411272 6.969862 5.974319 2.762093 14 C 4.666120 5.995337 6.299294 4.824097 2.376295 15 C 4.433856 5.426605 6.232299 4.834055 1.378047 16 H 5.243382 4.394264 6.160178 6.126786 2.201971 17 H 5.224409 5.112470 5.961279 5.810251 2.734917 18 H 5.983391 6.811795 7.071405 6.187882 3.632237 19 H 3.922997 5.488679 5.430975 3.968864 2.647416 20 H 1.110899 2.682741 2.450181 1.770233 4.381718 21 H 2.174973 3.088614 1.770502 2.443593 4.439681 22 H 3.481375 1.769918 2.497515 4.325867 4.707657 23 H 3.623012 3.069764 3.902047 4.384954 2.879908 24 H 5.380074 6.978112 7.107999 5.359644 3.352628 25 H 6.604729 7.350865 8.023049 6.902345 3.418728 26 H 6.649704 6.481095 7.614670 7.244381 3.327142 27 H 5.963112 5.732033 7.323728 6.694823 2.187876 28 H 3.875072 2.398989 4.318601 4.890477 2.740828 29 H 5.379570 6.268074 7.239820 5.775868 2.156564 30 H 2.193014 4.154856 4.339784 2.438953 2.654887 11 12 13 14 15 11 C 0.000000 12 C 1.577101 0.000000 13 C 2.676287 1.557752 0.000000 14 C 3.116384 2.676432 1.580479 0.000000 15 C 2.324933 2.706576 2.333783 1.487863 0.000000 16 H 1.100303 2.220361 3.592005 4.093578 3.316622 17 H 2.181476 1.106250 2.174574 3.127237 3.349307 18 H 3.561840 2.175669 1.103381 2.188115 3.292712 19 H 3.591578 3.108357 2.223585 1.103397 2.185235 20 H 5.642730 6.336624 6.520981 5.495054 5.026469 21 H 5.329950 5.284211 5.470107 4.916664 5.154611 22 H 5.083381 5.392133 6.230595 6.103747 5.897505 23 H 3.046942 3.021377 3.873364 4.022608 3.973508 24 H 4.072690 3.585200 2.222121 1.099557 2.189275 25 H 3.133222 2.177264 1.104993 2.185867 2.732386 26 H 2.187481 1.103327 2.176511 3.564884 3.590423 27 H 1.103281 2.221079 3.090303 3.560890 2.581734 28 H 2.739409 3.543741 4.679224 4.747873 4.108761 29 H 2.673030 3.179951 2.784673 2.200348 1.084313 30 H 4.153666 4.713962 4.475116 3.174895 2.686830 16 17 18 19 20 16 H 0.000000 17 H 2.418346 0.000000 18 H 4.328695 2.344302 0.000000 19 H 4.395777 3.178252 2.429555 0.000000 20 H 5.683453 6.054951 6.947494 4.867703 0.000000 21 H 5.325528 4.556900 5.429069 3.972657 3.084456 22 H 4.559614 4.586747 6.368317 5.470106 3.852015 23 H 2.803768 2.206734 4.043901 3.578961 4.377937 24 H 5.103883 4.111537 2.642293 1.775401 6.185188 25 H 4.111196 3.036706 1.773027 3.081426 7.408276 26 H 2.619506 1.773964 2.626428 4.104426 7.388728 27 H 1.769326 3.084610 4.090604 4.272208 6.400063 28 H 2.070525 3.139812 5.188038 4.573142 4.222616 29 H 3.702596 4.043598 3.833456 3.116096 5.859807 30 H 4.683090 4.805517 5.060749 2.817559 2.632166 21 22 23 24 25 21 H 0.000000 22 H 2.525701 0.000000 23 H 2.774703 2.408023 0.000000 24 H 5.728988 7.126786 5.094627 0.000000 25 H 6.555693 7.258743 4.890717 2.405578 0.000000 26 H 6.270214 6.164246 3.845912 4.322524 2.350198 27 H 6.378054 6.105107 4.144967 4.330402 3.166871 28 H 3.838803 2.595989 1.773811 5.831559 5.511256 29 H 6.226937 6.844458 4.912015 2.521607 2.752427 30 H 3.774842 5.000701 4.086650 3.712124 5.189168 26 27 28 29 30 26 H 0.000000 27 H 2.444825 0.000000 28 H 4.242540 3.642171 0.000000 29 H 3.818997 2.455927 4.838255 0.000000 30 H 5.781454 4.731943 4.191292 3.473687 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7784551 0.6220058 0.5489258 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9491234468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000035 0.000088 -0.000269 Rot= 1.000000 -0.000032 -0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661253560516E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.84D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.46D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044606 -0.000035352 0.000123499 2 6 0.000010913 -0.000060863 0.000172602 3 6 0.000015613 -0.000081056 0.000257591 4 6 0.000019664 0.000065889 -0.000179211 5 6 0.000266825 0.000127347 -0.000198270 6 6 0.000090340 0.000010458 0.000002427 7 1 -0.000037916 -0.000007718 -0.000000024 8 1 -0.000002529 0.000018036 -0.000046746 9 1 0.000009251 0.000010016 0.000007439 10 6 0.000028036 -0.000042365 0.000102607 11 6 0.000066274 0.000000062 0.000031503 12 6 -0.000100614 0.000004210 -0.000042579 13 6 -0.000227779 0.000028193 -0.000135466 14 6 -0.000196174 -0.000000394 -0.000047149 15 6 -0.000010512 0.000005674 0.000003822 16 1 0.000009398 -0.000004432 0.000010029 17 1 -0.000016625 -0.000006791 0.000000381 18 1 -0.000032688 0.000002281 -0.000019728 19 1 -0.000027896 -0.000002834 0.000001750 20 1 -0.000008656 -0.000011981 0.000001941 21 1 0.000058013 0.000023031 -0.000031303 22 1 0.000005426 0.000003932 -0.000038697 23 1 0.000044367 -0.000032457 -0.000005272 24 1 -0.000017558 0.000004220 -0.000010992 25 1 -0.000007295 0.000008938 -0.000021494 26 1 -0.000003355 0.000003283 -0.000009982 27 1 0.000016803 0.000004276 -0.000001016 28 1 -0.000008475 -0.000036684 0.000065600 29 1 0.000008656 0.000006223 -0.000003389 30 1 0.000003886 -0.000003143 0.000010127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266825 RMS 0.000071773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 15 Maximum DWI gradient std dev = 0.057208619 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 9.98817 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269502 -1.012120 -0.666295 2 6 0 0.530907 0.095739 -0.443967 3 6 0 1.094605 1.312203 0.246712 4 6 0 2.622003 1.270830 0.403970 5 6 0 3.097485 -0.126007 0.821551 6 6 0 2.697071 -1.160537 -0.240903 7 1 0 3.101595 1.554390 -0.553130 8 1 0 4.191991 -0.132631 0.969624 9 1 0 2.872585 -2.184245 0.145545 10 6 0 -0.858521 0.135483 -0.888877 11 6 0 -1.741721 1.334702 -0.700634 12 6 0 -2.347132 1.019877 0.721138 13 6 0 -2.789524 -0.447765 0.998286 14 6 0 -1.920806 -1.595327 0.345274 15 6 0 -1.673156 -0.971997 -0.982778 16 1 0 -1.213304 2.299888 -0.695147 17 1 0 -1.588076 1.300879 1.475176 18 1 0 -2.800386 -0.609642 2.089666 19 1 0 -1.007052 -1.775821 0.936838 20 1 0 3.349730 -1.057839 -1.134043 21 1 0 2.649068 -0.399311 1.795927 22 1 0 2.943952 2.023420 1.146295 23 1 0 0.617487 1.397573 1.245709 24 1 0 -2.483605 -2.539387 0.313136 25 1 0 -3.829421 -0.573150 0.646281 26 1 0 -3.214323 1.683548 0.878828 27 1 0 -2.541853 1.412895 -1.456190 28 1 0 0.808724 2.227867 -0.309980 29 1 0 -2.478846 -1.029173 -1.706267 30 1 0 0.851377 -1.873726 -1.186003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349928 0.000000 3 C 2.503327 1.508170 0.000000 4 C 2.861222 2.544115 1.536030 0.000000 5 C 2.518016 2.870197 2.531880 1.533497 0.000000 6 C 1.496977 2.512317 2.986656 2.516554 1.536031 7 H 3.155368 2.957704 2.174031 1.107453 2.171059 8 H 3.462755 3.931148 3.493415 2.180489 1.104497 9 H 2.145422 3.321040 3.923850 3.473776 2.178051 10 C 2.427966 1.459464 2.547338 3.882591 4.317861 11 C 3.817881 2.601104 2.990437 4.501812 5.279074 12 C 4.374245 3.239538 3.486558 4.985567 5.564798 13 C 4.423236 3.660704 4.329989 5.708888 5.898443 14 C 3.397274 3.081153 4.190006 5.371724 5.250617 15 C 2.959899 2.507642 3.793377 5.040013 5.170136 16 H 4.139391 2.821991 2.681243 4.120267 5.173803 17 H 4.254599 3.102509 2.950598 4.344324 4.941428 18 H 4.931663 4.244334 4.718148 5.981643 6.052016 19 H 2.887208 2.788310 3.798569 4.768236 4.425200 20 H 2.132657 3.122933 3.550939 2.884054 2.180890 21 H 2.888127 3.122308 2.783111 2.174316 1.106879 22 H 3.912004 3.473856 2.176044 1.105029 2.179236 23 H 3.144441 2.134777 1.110372 2.177768 2.941360 24 H 4.168650 4.074847 5.257636 6.371283 6.101758 25 H 5.283424 4.544063 5.287745 6.714153 6.943535 26 H 5.455155 4.277577 4.370849 5.870138 6.566329 27 H 4.585963 3.493043 4.016695 5.490518 6.273632 28 H 3.291929 2.154323 1.109087 2.171088 3.472681 29 H 3.889980 3.452165 4.697416 5.980115 6.188783 30 H 1.089628 2.128876 3.501710 3.943522 3.482785 6 7 8 9 10 6 C 0.000000 7 H 2.762599 0.000000 8 H 2.180997 2.520671 0.000000 9 H 1.108208 3.810247 2.574695 0.000000 10 C 3.839502 4.220017 5.388282 4.513571 0.000000 11 C 5.112773 4.850538 6.336541 5.864369 1.501200 12 C 5.578863 5.621217 6.644557 6.151679 2.364374 13 C 5.669776 6.412550 6.988682 5.983478 2.762307 14 C 4.675194 5.996028 6.316294 4.833561 2.376402 15 C 4.436757 5.418991 6.238297 4.838018 1.378027 16 H 5.241366 4.381129 6.156771 6.124435 2.201829 17 H 5.231251 5.115789 5.976596 5.814766 2.734803 18 H 5.996422 6.819148 7.097561 6.200128 3.632874 19 H 3.935248 5.494659 5.452631 3.980520 2.647335 20 H 1.110949 2.687521 2.447616 1.770255 4.381039 21 H 2.174959 3.088656 1.770453 2.441252 4.449423 22 H 3.481789 1.769996 2.497473 4.325626 4.707976 23 H 3.616437 3.071026 3.898054 4.373243 2.885815 24 H 5.389582 6.978817 7.126502 5.370567 3.352710 25 H 6.612656 7.348741 8.040004 6.911096 3.418350 26 H 6.654863 6.477499 7.626285 7.248998 3.327324 27 H 5.962030 5.716996 7.322423 6.694857 2.187974 28 H 3.879680 2.402072 4.319240 4.892214 2.737316 29 H 5.380955 6.256664 7.243221 5.779379 2.156387 30 H 2.192816 4.149215 4.340258 2.440230 2.654987 11 12 13 14 15 11 C 0.000000 12 C 1.577046 0.000000 13 C 2.676081 1.557721 0.000000 14 C 3.116258 2.676251 1.580505 0.000000 15 C 2.324901 2.706499 2.333605 1.487815 0.000000 16 H 1.100381 2.220328 3.591905 4.093377 3.316538 17 H 2.181490 1.106210 2.174548 3.126564 3.348842 18 H 3.561884 2.175693 1.103373 2.188182 3.292698 19 H 3.591156 3.107775 2.223672 1.103391 2.185120 20 H 5.642248 6.341359 6.527592 5.500529 5.025896 21 H 5.340285 5.303893 5.496987 4.941518 5.170183 22 H 5.083405 5.402168 6.245111 6.115786 5.901115 23 H 3.059095 3.034270 3.882553 4.026310 3.978449 24 H 4.072676 3.585171 2.222139 1.099557 2.189277 25 H 3.132503 2.177274 1.104996 2.185924 2.731738 26 H 2.187453 1.103334 2.176516 3.564953 3.590639 27 H 1.103264 2.221067 3.089960 3.560952 2.581950 28 H 2.730407 3.532969 4.670970 4.743049 4.105060 29 H 2.672556 3.179348 2.783732 2.200173 1.084363 30 H 4.153763 4.715992 4.478911 3.179200 2.688435 16 17 18 19 20 16 H 0.000000 17 H 2.418423 0.000000 18 H 4.328900 2.344650 0.000000 19 H 4.395147 3.177024 2.430028 0.000000 20 H 5.682274 6.062466 6.958240 4.877047 0.000000 21 H 5.330014 4.576780 5.461417 4.000004 3.083716 22 H 4.555230 4.601033 6.389083 5.485302 3.854705 23 H 2.816538 2.219575 4.052534 3.578402 4.376919 24 H 5.103811 4.110956 2.642031 1.775456 6.190081 25 H 4.110699 3.036887 1.773022 3.081657 7.412468 26 H 2.619417 1.773907 2.626060 4.103979 7.392810 27 H 1.769459 3.084663 4.090305 4.272015 6.396800 28 H 2.059645 3.129015 5.180293 4.569586 4.234578 29 H 3.702244 4.042795 3.832558 3.116034 5.856668 30 H 4.682190 4.807382 5.065895 2.823082 2.628714 21 22 23 24 25 21 H 0.000000 22 H 2.525590 0.000000 23 H 2.767464 2.411225 0.000000 24 H 5.755252 7.139449 5.097659 0.000000 25 H 6.582001 7.271229 4.900822 2.405888 0.000000 26 H 6.289573 6.173443 3.859941 4.322863 2.350556 27 H 6.387959 6.102436 4.157153 4.330641 3.165848 28 H 3.837157 2.592631 1.773733 5.827042 5.502047 29 H 6.241602 6.845595 4.918388 2.521659 2.750726 30 H 3.781204 5.000623 4.082809 3.716534 5.192170 26 27 28 29 30 26 H 0.000000 27 H 2.444949 0.000000 28 H 4.230183 3.633778 0.000000 29 H 3.818704 2.455648 4.833844 0.000000 30 H 5.783393 4.731690 4.194318 3.474814 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824573 0.6207189 0.5475711 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8586081652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000040 0.000075 -0.000278 Rot= 1.000000 -0.000028 -0.000021 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660866246493E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.85D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.48D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037832 -0.000029200 0.000111966 2 6 0.000011778 -0.000048741 0.000156044 3 6 0.000026010 -0.000065886 0.000226537 4 6 0.000020579 0.000056815 -0.000164201 5 6 0.000236994 0.000109001 -0.000179813 6 6 0.000078022 0.000006063 0.000005896 7 1 -0.000034788 -0.000008499 0.000002926 8 1 -0.000005644 0.000014941 -0.000042473 9 1 0.000007567 0.000009664 0.000007002 10 6 0.000025377 -0.000032786 0.000096581 11 6 0.000054837 0.000001585 0.000032662 12 6 -0.000104302 0.000001671 -0.000041385 13 6 -0.000206833 0.000019006 -0.000124026 14 6 -0.000168285 0.000000381 -0.000041184 15 6 -0.000003612 0.000007297 0.000007171 16 1 0.000007320 -0.000004288 0.000010090 17 1 -0.000017261 -0.000005591 -0.000000143 18 1 -0.000029557 0.000001716 -0.000018952 19 1 -0.000024953 -0.000001761 0.000001482 20 1 -0.000008925 -0.000011685 0.000003786 21 1 0.000052853 0.000021543 -0.000031550 22 1 0.000004145 0.000002137 -0.000036594 23 1 0.000042018 -0.000027596 -0.000008586 24 1 -0.000014302 0.000003479 -0.000009832 25 1 -0.000005795 0.000006784 -0.000019363 26 1 -0.000004407 0.000001985 -0.000010213 27 1 0.000016143 0.000003863 -0.000000003 28 1 -0.000004440 -0.000034963 0.000059297 29 1 0.000008682 0.000005590 -0.000002401 30 1 0.000002945 -0.000002525 0.000009278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236994 RMS 0.000064295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.062985415 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 10.16653 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270664 -1.013351 -0.662053 2 6 0 0.531339 0.093691 -0.438101 3 6 0 1.094952 1.308948 0.254789 4 6 0 2.623819 1.272805 0.397819 5 6 0 3.106649 -0.121738 0.814647 6 6 0 2.699656 -1.160699 -0.240968 7 1 0 3.093544 1.555157 -0.564510 8 1 0 4.202492 -0.125082 0.952799 9 1 0 2.875641 -2.182753 0.149722 10 6 0 -0.857281 0.134495 -0.885121 11 6 0 -1.739528 1.334856 -0.699377 12 6 0 -2.351351 1.019926 0.719565 13 6 0 -2.797497 -0.447162 0.993469 14 6 0 -1.927190 -1.595474 0.343849 15 6 0 -1.673181 -0.971717 -0.982744 16 1 0 -1.209315 2.299124 -0.690768 17 1 0 -1.595014 1.298901 1.477019 18 1 0 -2.814083 -0.609849 2.084649 19 1 0 -1.016135 -1.777161 0.939187 20 1 0 3.348626 -1.063204 -1.137433 21 1 0 2.667919 -0.393392 1.793883 22 1 0 2.950539 2.028195 1.135177 23 1 0 0.626424 1.385862 1.258476 24 1 0 -2.490894 -2.538891 0.308880 25 1 0 -3.835812 -0.570677 0.636160 26 1 0 -3.218015 1.685009 0.874234 27 1 0 -2.536335 1.415090 -1.458205 28 1 0 0.800076 2.226856 -0.293430 29 1 0 -2.476471 -1.026738 -1.709142 30 1 0 0.852427 -1.874944 -1.181775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349925 0.000000 3 C 2.502907 1.508179 0.000000 4 C 2.860222 2.543136 1.535967 0.000000 5 C 2.519217 2.871934 2.531250 1.533500 0.000000 6 C 1.497011 2.512758 2.986638 2.517091 1.536036 7 H 3.151132 2.952415 2.173991 1.107449 2.171226 8 H 3.463002 3.931898 3.492916 2.180436 1.104522 9 H 2.145327 3.320163 3.920952 3.473593 2.177905 10 C 2.428057 1.459369 2.547538 3.880688 4.320602 11 C 3.817948 2.601075 2.990883 4.499609 5.281984 12 C 4.377451 3.241605 3.489493 4.991972 5.576935 13 C 4.428460 3.663750 4.333674 5.718719 5.915810 14 C 3.402497 3.083682 4.192487 5.379742 5.266221 15 C 2.961554 2.508314 3.794138 5.040639 5.176857 16 H 4.138069 2.820932 2.680331 4.114762 5.172465 17 H 4.258433 3.105091 2.954635 4.354756 4.956065 18 H 4.938861 4.248657 4.723424 5.996712 6.075049 19 H 2.894275 2.791359 3.801205 4.779606 4.444466 20 H 2.132228 3.124832 3.555901 2.887782 2.180717 21 H 2.892800 3.127934 2.782265 2.174202 1.106880 22 H 3.911907 3.474195 2.176144 1.105014 2.179294 23 H 3.140016 2.134741 1.110326 2.177865 2.936215 24 H 4.173645 4.077054 5.259951 6.379438 6.118081 25 H 5.287477 4.546145 5.290640 6.721760 6.959250 26 H 5.457983 4.279273 4.373423 5.875705 6.577938 27 H 4.585240 3.492468 4.016448 5.485641 6.274628 28 H 3.294887 2.154888 1.109077 2.171192 3.473328 29 H 3.890707 3.452222 4.697608 5.978306 6.193526 30 H 1.089668 2.128773 3.501386 3.942242 3.484386 6 7 8 9 10 6 C 0.000000 7 H 2.763277 0.000000 8 H 2.180848 2.520951 0.000000 9 H 1.108243 3.811768 2.576718 0.000000 10 C 3.839826 4.210711 5.389493 4.513894 0.000000 11 C 5.113149 4.839969 6.337878 5.864667 1.501242 12 C 5.584839 5.619805 6.657199 6.156567 2.364582 13 C 5.679055 6.414120 7.007512 5.992385 2.762582 14 C 4.683882 5.996613 6.332920 4.842496 2.376524 15 C 4.439330 5.411254 6.243929 4.841577 1.378015 16 H 5.239538 4.368527 6.153515 6.122133 2.201664 17 H 5.238826 5.120164 5.992796 5.819826 2.734921 18 H 6.009430 6.826811 7.123792 6.212159 3.633546 19 H 3.947138 5.500446 5.473903 3.991701 2.647218 20 H 1.110998 2.692419 2.445042 1.770275 4.380388 21 H 2.174945 3.088692 1.770403 2.438898 4.459009 22 H 3.482206 1.770071 2.497448 4.325368 4.708205 23 H 3.609931 3.072234 3.894181 4.361573 2.891766 24 H 5.398478 6.979254 7.144405 5.380694 3.352808 25 H 6.620410 7.346887 8.056869 6.919465 3.418071 26 H 6.660373 6.474769 7.638490 7.253768 3.327535 27 H 5.960869 5.702091 7.320987 6.694728 2.188052 28 H 3.884159 2.405132 4.319853 4.893772 2.734028 29 H 5.381986 6.245113 7.246204 5.782461 2.156212 30 H 2.192606 4.143575 4.340664 2.441521 2.654986 11 12 13 14 15 11 C 0.000000 12 C 1.576992 0.000000 13 C 2.675932 1.557696 0.000000 14 C 3.116147 2.676078 1.580525 0.000000 15 C 2.324861 2.706365 2.333380 1.487765 0.000000 16 H 1.100460 2.220278 3.591805 4.093125 3.316447 17 H 2.181485 1.106169 2.174516 3.125991 3.348470 18 H 3.561930 2.175716 1.103366 2.188246 3.292644 19 H 3.590660 3.107206 2.223757 1.103385 2.185010 20 H 5.641976 6.346465 6.534147 5.505611 5.025022 21 H 5.350586 5.323974 5.523977 4.966148 5.185486 22 H 5.083604 5.412890 6.259983 6.127758 5.904561 23 H 3.071404 3.048193 3.892742 4.030615 3.983645 24 H 4.072720 3.585152 2.222161 1.099555 2.189288 25 H 3.131952 2.177291 1.104999 2.185976 2.731054 26 H 2.187415 1.103343 2.176513 3.564984 3.590693 27 H 1.103249 2.221048 3.089804 3.561172 2.582236 28 H 2.722140 3.523398 4.663584 4.738599 4.101588 29 H 2.672047 3.178538 2.782638 2.199987 1.084416 30 H 4.153764 4.718004 4.482431 3.183065 2.689633 16 17 18 19 20 16 H 0.000000 17 H 2.418369 0.000000 18 H 4.329012 2.344925 0.000000 19 H 4.394334 3.175928 2.430497 0.000000 20 H 5.681513 6.070788 6.968955 4.886024 0.000000 21 H 5.334424 4.597483 5.493973 4.027104 3.082957 22 H 4.551029 4.616359 6.410276 5.500331 3.857457 23 H 2.829053 2.233855 4.062329 3.578360 4.375921 24 H 5.103737 4.110450 2.641781 1.775510 6.194310 25 H 4.110351 3.037028 1.773015 3.081883 7.416493 26 H 2.619397 1.773856 2.625765 4.103549 7.397314 27 H 1.769592 3.084660 4.090151 4.271880 6.393559 28 H 2.049574 3.119623 5.173423 4.566193 4.246404 29 H 3.701909 4.041928 3.831531 3.115986 5.853199 30 H 4.681316 4.809620 5.070827 2.828350 2.625243 21 22 23 24 25 21 H 0.000000 22 H 2.525441 0.000000 23 H 2.760454 2.414395 0.000000 24 H 5.781155 7.151940 5.101284 0.000000 25 H 6.608348 7.284072 4.911911 2.406196 0.000000 26 H 6.309495 6.183602 3.875158 4.323155 2.350845 27 H 6.397729 6.099779 4.169443 4.331122 3.165166 28 H 3.835546 2.589377 1.773652 5.822853 5.493796 29 H 6.255962 6.846547 4.924973 2.521751 2.748862 30 H 3.787551 5.000483 4.079063 3.720306 5.194765 26 27 28 29 30 26 H 0.000000 27 H 2.444957 0.000000 28 H 4.219253 3.625921 0.000000 29 H 3.818022 2.455417 4.829687 0.000000 30 H 5.785235 4.731220 4.197221 3.475505 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865016 0.6194131 0.5461974 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7650156470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000044 0.000064 -0.000286 Rot= 1.000000 -0.000024 -0.000020 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660522344795E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.15D-07 Max=5.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.85D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.51D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032122 -0.000024509 0.000101161 2 6 0.000011960 -0.000039094 0.000139161 3 6 0.000032944 -0.000052493 0.000196116 4 6 0.000019349 0.000049054 -0.000148385 5 6 0.000207687 0.000092923 -0.000160795 6 6 0.000067356 0.000003460 0.000009182 7 1 -0.000031749 -0.000008957 0.000005656 8 1 -0.000008663 0.000012220 -0.000038139 9 1 0.000006249 0.000009471 0.000006446 10 6 0.000022202 -0.000025612 0.000088965 11 6 0.000045344 0.000002616 0.000033298 12 6 -0.000100975 -0.000000555 -0.000037941 13 6 -0.000185071 0.000012070 -0.000112100 14 6 -0.000144352 0.000000651 -0.000036922 15 6 0.000000619 0.000008436 0.000008866 16 1 0.000005537 -0.000004204 0.000009848 17 1 -0.000016981 -0.000004907 -0.000000751 18 1 -0.000026376 0.000001258 -0.000018189 19 1 -0.000022405 -0.000001060 0.000000978 20 1 -0.000009097 -0.000011044 0.000005508 21 1 0.000047725 0.000020108 -0.000031633 22 1 0.000002670 0.000000603 -0.000034212 23 1 0.000039153 -0.000023065 -0.000011418 24 1 -0.000011624 0.000003007 -0.000008855 25 1 -0.000004129 0.000005272 -0.000017129 26 1 -0.000004442 0.000000987 -0.000009774 27 1 0.000015304 0.000003445 0.000001097 28 1 -0.000001089 -0.000033044 0.000052930 29 1 0.000008509 0.000005083 -0.000001512 30 1 0.000002223 -0.000002121 0.000008546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207687 RMS 0.000057028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 19 Maximum DWI gradient std dev = 0.069585142 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.34490 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271741 -1.014556 -0.657700 2 6 0 0.531824 0.091781 -0.432198 3 6 0 1.095589 1.305868 0.262624 4 6 0 2.625769 1.274725 0.391533 5 6 0 3.115753 -0.117531 0.807680 6 6 0 2.702114 -1.160987 -0.240902 7 1 0 3.085697 1.555699 -0.575913 8 1 0 4.212836 -0.117744 0.935881 9 1 0 2.878443 -2.181331 0.154178 10 6 0 -0.856009 0.133656 -0.881225 11 6 0 -1.737417 1.335058 -0.697945 12 6 0 -2.355893 1.019866 0.717992 13 6 0 -2.805569 -0.446742 0.988541 14 6 0 -1.933432 -1.595644 0.342386 15 6 0 -1.673061 -0.971354 -0.982664 16 1 0 -1.205493 2.298438 -0.685996 17 1 0 -1.602496 1.296940 1.479008 18 1 0 -2.827972 -0.610264 2.079485 19 1 0 -1.025121 -1.778380 0.941573 20 1 0 3.347412 -1.068927 -1.140644 21 1 0 2.686725 -0.387329 1.791718 22 1 0 2.957243 2.032926 1.123841 23 1 0 0.635697 1.374727 1.270828 24 1 0 -2.497857 -2.538514 0.304497 25 1 0 -3.842213 -0.568549 0.625825 26 1 0 -3.222174 1.686198 0.869472 27 1 0 -2.530750 1.417369 -1.460163 28 1 0 0.792024 2.225840 -0.277307 29 1 0 -2.473921 -1.024227 -1.711983 30 1 0 0.853270 -1.876141 -1.177333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349929 0.000000 3 C 2.502478 1.508184 0.000000 4 C 2.859212 2.542144 1.535916 0.000000 5 C 2.520392 2.873638 2.530655 1.533505 0.000000 6 C 1.497040 2.513201 2.986609 2.517637 1.536041 7 H 3.146957 2.947198 2.173957 1.107444 2.171389 8 H 3.463208 3.932606 3.492445 2.180382 1.104548 9 H 2.145228 3.319261 3.918021 3.473400 2.177763 10 C 2.428101 1.459267 2.547785 3.878754 4.323238 11 C 3.818028 2.601118 2.991566 4.497554 5.284901 12 C 4.380769 3.243947 3.493120 4.998849 5.589332 13 C 4.433619 3.666974 4.337930 5.728814 5.933224 14 C 3.407487 3.086239 4.195248 5.387741 5.281627 15 C 2.962993 2.508942 3.794985 5.041154 5.183348 16 H 4.136836 2.819933 2.679562 4.109455 5.171183 17 H 4.262602 3.108125 2.959618 4.365928 4.971246 18 H 4.946037 4.253193 4.729364 6.012126 6.098208 19 H 2.901151 2.794428 3.804074 4.790929 4.463540 20 H 2.131807 3.126767 3.560831 2.891546 2.180547 21 H 2.897454 3.133519 2.781503 2.174088 1.106882 22 H 3.911772 3.474473 2.176250 1.104997 2.179346 23 H 3.135673 2.134722 1.110278 2.177969 2.931215 24 H 4.178294 4.079233 5.262498 6.387481 6.134083 25 H 5.291398 4.548368 5.294077 6.729588 6.974940 26 H 5.460915 4.281240 4.376756 5.881851 6.589884 27 H 4.584446 3.491885 4.016313 5.480768 6.275511 28 H 3.297725 2.155436 1.109065 2.171310 3.473946 29 H 3.891220 3.452221 4.697853 5.976354 6.198004 30 H 1.089709 2.128678 3.501054 3.940946 3.485946 6 7 8 9 10 6 C 0.000000 7 H 2.764010 0.000000 8 H 2.180701 2.521185 0.000000 9 H 1.108279 3.813316 2.578770 0.000000 10 C 3.840097 4.201484 5.390571 4.514128 0.000000 11 C 5.113566 4.829700 6.339205 5.864918 1.501279 12 C 5.590978 5.618916 6.670070 6.161479 2.364851 13 C 5.688255 6.415942 7.026309 6.001079 2.762910 14 C 4.692274 5.997157 6.349254 4.851040 2.376666 15 C 4.441658 5.403446 6.249260 4.844858 1.378010 16 H 5.237854 4.356385 6.150342 6.119865 2.201485 17 H 5.246824 5.125311 6.009526 5.825149 2.735174 18 H 6.022403 6.834766 7.150061 6.224004 3.634262 19 H 3.958750 5.506149 5.494901 4.002521 2.647088 20 H 1.111045 2.697421 2.442471 1.770294 4.379754 21 H 2.174931 3.088723 1.770352 2.436541 4.468446 22 H 3.482628 1.770144 2.497444 4.325092 4.708334 23 H 3.603506 3.073386 3.890448 4.349985 2.897719 24 H 5.406916 6.979526 7.161855 5.390248 3.352923 25 H 6.628002 7.345240 8.073610 6.927535 3.417852 26 H 6.666076 6.472666 7.651012 7.258578 3.327772 27 H 5.959646 5.687312 7.319396 6.694484 2.188116 28 H 3.888491 2.408151 4.320436 4.895149 2.730927 29 H 5.382761 6.233460 7.248835 5.785261 2.156036 30 H 2.192389 4.137991 4.341004 2.442824 2.654919 11 12 13 14 15 11 C 0.000000 12 C 1.576939 0.000000 13 C 2.675817 1.557673 0.000000 14 C 3.116043 2.675901 1.580542 0.000000 15 C 2.324811 2.706188 2.333119 1.487712 0.000000 16 H 1.100539 2.220214 3.591704 4.092840 3.316350 17 H 2.181464 1.106130 2.174482 3.125455 3.348130 18 H 3.561981 2.175741 1.103359 2.188308 3.292562 19 H 3.590109 3.106626 2.223839 1.103380 2.184904 20 H 5.641862 6.351793 6.540621 5.510365 5.023906 21 H 5.360790 5.344257 5.551028 4.990635 5.200579 22 H 5.083872 5.424060 6.275115 6.139699 5.907858 23 H 3.083716 3.062868 3.903812 4.035534 3.989071 24 H 4.072803 3.585136 2.222187 1.099553 2.189306 25 H 3.131494 2.177316 1.105003 2.186026 2.730332 26 H 2.187372 1.103352 2.176505 3.564991 3.590647 27 H 1.103236 2.221024 3.089756 3.561491 2.582564 28 H 2.714498 3.514880 4.657011 4.734540 4.098320 29 H 2.671505 3.177582 2.781423 2.199790 1.084471 30 H 4.153705 4.719941 4.485676 3.186523 2.690517 16 17 18 19 20 16 H 0.000000 17 H 2.418234 0.000000 18 H 4.329073 2.345164 0.000000 19 H 4.393400 3.174869 2.430969 0.000000 20 H 5.681090 6.079597 6.979611 4.894690 0.000000 21 H 5.338705 4.618654 5.526698 4.054081 3.082179 22 H 4.546908 4.632391 6.431829 5.515298 3.860262 23 H 2.841193 2.249199 4.073220 3.578940 4.374933 24 H 5.103664 4.109971 2.641535 1.775562 6.198007 25 H 4.110084 3.037154 1.773007 3.082109 7.420344 26 H 2.619412 1.773813 2.625504 4.103114 7.402076 27 H 1.769725 3.084622 4.090080 4.271776 6.390348 28 H 2.040189 3.111468 5.167430 4.563055 4.258033 29 H 3.701576 4.040993 3.830398 3.115947 5.849474 30 H 4.680494 4.812004 5.075515 2.833314 2.621771 21 22 23 24 25 21 H 0.000000 22 H 2.525248 0.000000 23 H 2.753704 2.417521 0.000000 24 H 5.806833 7.164322 5.105528 0.000000 25 H 6.634695 7.297144 4.923823 2.406514 0.000000 26 H 6.329703 6.194362 3.891178 4.323428 2.351106 27 H 6.407317 6.097054 4.181688 4.331757 3.164673 28 H 3.833981 2.586234 1.773571 5.819011 5.486385 29 H 6.270074 6.847308 4.931720 2.521870 2.746856 30 H 3.793861 5.000292 4.075411 3.723521 5.196993 26 27 28 29 30 26 H 0.000000 27 H 2.444900 0.000000 28 H 4.209525 3.618509 0.000000 29 H 3.817093 2.455206 4.825726 0.000000 30 H 5.786960 4.730623 4.200006 3.475889 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7905766 0.6180973 0.5448117 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6692807051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000046 0.000057 -0.000292 Rot= 1.000000 -0.000022 -0.000018 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660221040426E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.73D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=5.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.86D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=7.81D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.54D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027194 -0.000020837 0.000090666 2 6 0.000011516 -0.000031212 0.000121913 3 6 0.000037072 -0.000040451 0.000166470 4 6 0.000016474 0.000042235 -0.000132040 5 6 0.000178661 0.000078471 -0.000141197 6 6 0.000057882 0.000002135 0.000012393 7 1 -0.000028833 -0.000009226 0.000008248 8 1 -0.000011531 0.000009772 -0.000033769 9 1 0.000005175 0.000009418 0.000005806 10 6 0.000018760 -0.000020221 0.000079968 11 6 0.000037251 0.000003223 0.000033292 12 6 -0.000092424 -0.000002547 -0.000032835 13 6 -0.000162508 0.000006909 -0.000099635 14 6 -0.000123157 0.000000574 -0.000033878 15 6 0.000002835 0.000009232 0.000009367 16 1 0.000004012 -0.000004153 0.000009354 17 1 -0.000015985 -0.000004575 -0.000001355 18 1 -0.000023111 0.000000907 -0.000017436 19 1 -0.000020100 -0.000000624 0.000000260 20 1 -0.000009187 -0.000010151 0.000007178 21 1 0.000042633 0.000018725 -0.000031591 22 1 0.000001051 -0.000000770 -0.000031670 23 1 0.000035981 -0.000018843 -0.000013923 24 1 -0.000009346 0.000002735 -0.000007994 25 1 -0.000002332 0.000004240 -0.000014781 26 1 -0.000003829 0.000000256 -0.000008806 27 1 0.000014271 0.000003027 0.000002196 28 1 0.000001715 -0.000031038 0.000046631 29 1 0.000008179 0.000004633 -0.000000713 30 1 0.000001682 -0.000001843 0.000007879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178661 RMS 0.000049853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.077732971 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.52329 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272736 -1.015768 -0.653197 2 6 0 0.532350 0.089975 -0.426271 3 6 0 1.096479 1.302965 0.270175 4 6 0 2.627820 1.276618 0.385096 5 6 0 3.124783 -0.113340 0.800670 6 6 0 2.704454 -1.161384 -0.240663 7 1 0 3.078032 1.556039 -0.587351 8 1 0 4.223008 -0.110556 0.918896 9 1 0 2.881037 -2.179948 0.158971 10 6 0 -0.854712 0.132941 -0.877217 11 6 0 -1.735358 1.335308 -0.696313 12 6 0 -2.360617 1.019685 0.716487 13 6 0 -2.813717 -0.446493 0.983505 14 6 0 -1.939595 -1.595855 0.340823 15 6 0 -1.672844 -0.970902 -0.982584 16 1 0 -1.201794 2.297820 -0.680843 17 1 0 -1.610276 1.294854 1.481152 18 1 0 -2.842036 -0.610928 2.074167 19 1 0 -1.034077 -1.779583 0.943909 20 1 0 3.346089 -1.074985 -1.143637 21 1 0 2.705470 -0.381065 1.789452 22 1 0 2.964003 2.037662 1.112266 23 1 0 0.645236 1.364194 1.282718 24 1 0 -2.504622 -2.538236 0.299902 25 1 0 -3.848613 -0.566651 0.615275 26 1 0 -3.226569 1.687184 0.864738 27 1 0 -2.525125 1.419750 -1.461977 28 1 0 0.784524 2.224809 -0.261694 29 1 0 -2.471245 -1.021587 -1.714834 30 1 0 0.853925 -1.877379 -1.172599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349938 0.000000 3 C 2.502040 1.508185 0.000000 4 C 2.858205 2.541148 1.535873 0.000000 5 C 2.521544 2.875315 2.530092 1.533512 0.000000 6 C 1.497065 2.513640 2.986562 2.518194 1.536049 7 H 3.142868 2.942072 2.173925 1.107439 2.171547 8 H 3.463378 3.933274 3.492000 2.180325 1.104573 9 H 2.145126 3.318341 3.915060 3.473197 2.177627 10 C 2.428117 1.459157 2.548060 3.876784 4.325777 11 C 3.818121 2.601207 2.992398 4.495577 5.287771 12 C 4.384102 3.246462 3.497278 5.006030 5.601826 13 C 4.438689 3.670345 4.342704 5.739123 5.950648 14 C 3.412279 3.088846 4.198320 5.395771 5.296909 15 C 2.964279 2.509547 3.795922 5.041588 5.189666 16 H 4.135689 2.818979 2.678848 4.104269 5.169898 17 H 4.266869 3.111405 2.965308 4.377571 4.986668 18 H 4.953156 4.257926 4.735955 6.027861 6.121464 19 H 2.907842 2.797558 3.807267 4.802303 4.482521 20 H 2.131392 3.128718 3.565706 2.895337 2.180382 21 H 2.902087 3.139069 2.780829 2.173973 1.106883 22 H 3.911608 3.474697 2.176360 1.104981 2.179393 23 H 3.131412 2.134718 1.110231 2.178080 2.926369 24 H 4.182671 4.081423 5.265323 6.395492 6.149885 25 H 5.295181 4.550693 5.297970 6.737566 6.990574 26 H 5.463865 4.283370 4.380625 5.888335 6.601945 27 H 4.583625 3.491295 4.016218 5.475857 6.276258 28 H 3.300449 2.155967 1.109052 2.171438 3.474532 29 H 3.891594 3.452180 4.698133 5.974271 6.202275 30 H 1.089750 2.128590 3.500716 3.939646 3.487467 6 7 8 9 10 6 C 0.000000 7 H 2.764804 0.000000 8 H 2.180555 2.521367 0.000000 9 H 1.108315 3.814893 2.580844 0.000000 10 C 3.840331 4.192339 5.391526 4.514306 0.000000 11 C 5.114002 4.819681 6.340469 5.865121 1.501316 12 C 5.597155 5.618414 6.683003 6.166313 2.365156 13 C 5.697356 6.417977 7.045035 6.009571 2.763283 14 C 4.700435 5.997710 6.365372 4.859293 2.376833 15 C 4.443812 5.395597 6.254350 4.847966 1.378011 16 H 5.236279 4.344639 6.147187 6.117614 2.201302 17 H 5.254964 5.130999 6.026484 5.830463 2.735475 18 H 6.035312 6.842999 7.176341 6.235653 3.635034 19 H 3.970137 5.511857 5.515724 4.013045 2.646965 20 H 1.111091 2.702517 2.439908 1.770312 4.379132 21 H 2.174917 3.088749 1.770300 2.434188 4.477747 22 H 3.483056 1.770215 2.497464 4.324799 4.708353 23 H 3.597167 3.074486 3.886863 4.338497 2.903644 24 H 5.415016 6.979708 7.178982 5.399403 3.353059 25 H 6.635437 7.343741 8.090196 6.935353 3.417661 26 H 6.671828 6.470994 7.663615 7.263310 3.328031 27 H 5.958386 5.672647 7.317629 6.694168 2.188173 28 H 3.892669 2.411117 4.320983 4.896347 2.727980 29 H 5.383362 6.221724 7.251175 5.787907 2.155857 30 H 2.192171 4.132497 4.341283 2.444138 2.654821 11 12 13 14 15 11 C 0.000000 12 C 1.576887 0.000000 13 C 2.675717 1.557651 0.000000 14 C 3.115940 2.675711 1.580557 0.000000 15 C 2.324750 2.705977 2.332831 1.487658 0.000000 16 H 1.100618 2.220142 3.591602 4.092537 3.316245 17 H 2.181430 1.106093 2.174446 3.124900 3.347769 18 H 3.562040 2.175766 1.103352 2.188370 3.292464 19 H 3.589522 3.106015 2.223919 1.103374 2.184803 20 H 5.641872 6.357217 6.546980 5.514834 5.022595 21 H 5.370840 5.364568 5.578105 5.015064 5.215527 22 H 5.084118 5.435485 6.290442 6.151654 5.911024 23 H 3.095905 3.078060 3.915670 4.041090 3.994717 24 H 4.072905 3.585119 2.222215 1.099550 2.189328 25 H 3.131063 2.177346 1.105007 2.186077 2.729568 26 H 2.187329 1.103361 2.176495 3.564987 3.590555 27 H 1.103224 2.220996 3.089746 3.561854 2.582909 28 H 2.707382 3.507289 4.651206 4.730891 4.095231 29 H 2.670930 3.176531 2.780117 2.199582 1.084529 30 H 4.153624 4.721748 4.488632 3.189586 2.691165 16 17 18 19 20 16 H 0.000000 17 H 2.418060 0.000000 18 H 4.329121 2.345401 0.000000 19 H 4.392398 3.173767 2.431451 0.000000 20 H 5.680954 6.088613 6.990172 4.903077 0.000000 21 H 5.342798 4.639980 5.559561 4.081054 3.081384 22 H 4.542773 4.648857 6.453710 5.530311 3.863115 23 H 2.852849 2.265285 4.085164 3.580253 4.373946 24 H 5.103592 4.109475 2.641284 1.775613 6.201268 25 H 4.109838 3.037285 1.772998 3.082340 7.424009 26 H 2.619430 1.773779 2.625243 4.102653 7.406956 27 H 1.769854 3.084567 4.090037 4.271679 6.387191 28 H 2.031373 3.104415 5.162324 4.560257 4.269436 29 H 3.701230 4.039986 3.829184 3.115915 5.845554 30 H 4.679753 4.814327 5.079913 2.837908 2.618312 21 22 23 24 25 21 H 0.000000 22 H 2.525007 0.000000 23 H 2.747230 2.420598 0.000000 24 H 5.832426 7.176673 5.110429 0.000000 25 H 6.661016 7.310348 4.936428 2.406848 0.000000 26 H 6.349948 6.205424 3.907672 4.323704 2.351370 27 H 6.416685 6.094184 4.193761 4.332469 3.164235 28 H 3.832468 2.583199 1.773490 5.815537 5.479716 29 H 6.284001 6.847877 4.938595 2.522003 2.744725 30 H 3.800121 5.000058 4.071846 3.726235 5.198881 26 27 28 29 30 26 H 0.000000 27 H 2.444821 0.000000 28 H 4.200805 3.611451 0.000000 29 H 3.816038 2.454987 4.821902 0.000000 30 H 5.788548 4.729987 4.202679 3.476083 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7946725 0.6167796 0.5434197 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5722414466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000047 0.000050 -0.000297 Rot= 1.000000 -0.000019 -0.000018 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659962003232E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.73D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=5.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.87D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=7.83D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.57D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022831 -0.000017785 0.000080196 2 6 0.000010598 -0.000024527 0.000104338 3 6 0.000039018 -0.000029436 0.000137690 4 6 0.000012489 0.000036040 -0.000115347 5 6 0.000149881 0.000065044 -0.000121081 6 6 0.000049257 0.000001679 0.000015582 7 1 -0.000026039 -0.000009388 0.000010756 8 1 -0.000014334 0.000007489 -0.000029353 9 1 0.000004254 0.000009503 0.000005090 10 6 0.000015004 -0.000016134 0.000069813 11 6 0.000030141 0.000003548 0.000032596 12 6 -0.000080313 -0.000004376 -0.000026637 13 6 -0.000139168 0.000003073 -0.000086565 14 6 -0.000103658 0.000000328 -0.000031630 15 6 0.000003660 0.000009734 0.000008958 16 1 0.000002674 -0.000004115 0.000008651 17 1 -0.000014468 -0.000004439 -0.000001910 18 1 -0.000019745 0.000000669 -0.000016688 19 1 -0.000017925 -0.000000372 -0.000000592 20 1 -0.000009232 -0.000009094 0.000008852 21 1 0.000037564 0.000017377 -0.000031489 22 1 -0.000000666 -0.000002064 -0.000029066 23 1 0.000032634 -0.000014900 -0.000016143 24 1 -0.000007325 0.000002612 -0.000007205 25 1 -0.000000422 0.000003543 -0.000012296 26 1 -0.000002866 -0.000000248 -0.000007465 27 1 0.000013067 0.000002608 0.000003235 28 1 0.000004069 -0.000028957 0.000040452 29 1 0.000007748 0.000004225 0.000000057 30 1 0.000001274 -0.000001637 0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149881 RMS 0.000042726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.088486379 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.70167 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001334 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089441 -0.846813 -0.892670 2 6 0 0.532586 0.411813 -0.593925 3 6 0 1.281242 1.518353 0.072848 4 6 0 2.723911 1.105211 0.409470 5 6 0 2.776556 -0.340760 0.924867 6 6 0 2.297606 -1.332388 -0.150525 7 1 0 3.358612 1.200466 -0.492511 8 1 0 3.803820 -0.595464 1.241438 9 1 0 2.074126 -2.313505 0.316539 10 6 0 -0.828544 0.351356 -0.863644 11 6 0 -1.953533 1.297432 -0.691961 12 6 0 -2.526719 0.927386 0.714128 13 6 0 -2.715823 -0.587769 0.963994 14 6 0 -1.496662 -1.478838 0.557502 15 6 0 -1.189040 -1.042722 -0.839188 16 1 0 -1.644459 2.355384 -0.718779 17 1 0 -1.841370 1.332619 1.482552 18 1 0 -2.931060 -0.751661 2.034595 19 1 0 -0.656663 -1.308458 1.255727 20 1 0 3.119714 -1.523889 -0.871987 21 1 0 2.140127 -0.434989 1.825787 22 1 0 3.147914 1.794465 1.161442 23 1 0 0.747220 1.817317 0.998430 24 1 0 -1.758451 -2.546919 0.626445 25 1 0 -3.605360 -0.935876 0.406630 26 1 0 -3.494948 1.439860 0.850396 27 1 0 -2.727453 1.166199 -1.470683 28 1 0 1.282098 2.414457 -0.579516 29 1 0 -1.753941 -1.494872 -1.640552 30 1 0 0.846982 -1.403929 -1.792952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408359 0.000000 3 C 2.561840 1.493152 0.000000 4 C 2.859625 2.507889 1.537951 0.000000 5 C 2.530986 2.812205 2.533417 1.535980 0.000000 6 C 1.498742 2.520741 3.034734 2.537167 1.539217 7 H 3.082307 2.935759 2.176270 1.107017 2.173275 8 H 3.462001 3.883831 3.492453 2.179603 1.104701 9 H 2.140790 3.260775 3.920611 3.481160 2.180641 10 C 2.261662 1.388912 2.586522 3.848253 4.083447 11 C 3.727970 2.640969 3.331292 4.809218 5.260375 12 C 4.336611 3.366922 3.906540 5.262467 5.456861 13 C 4.241973 3.738775 4.605043 5.724018 5.498070 14 C 3.031564 3.003031 4.115191 4.951006 4.437406 15 C 2.287513 2.267118 3.673310 4.635078 4.396657 16 H 4.214084 2.921058 3.144363 4.681723 5.432875 17 H 4.356748 3.285622 3.431104 4.695212 4.943324 18 H 4.974169 4.501070 5.171548 6.169903 5.828998 19 H 2.806707 2.791928 3.625678 4.239131 3.582304 20 H 2.140297 3.243068 3.678033 2.951433 2.178586 21 H 2.943391 3.025933 2.761526 2.172320 1.107059 22 H 3.928490 3.439910 2.178471 1.104677 2.180151 23 H 3.284960 2.134737 1.109622 2.182035 2.963261 24 H 3.648090 3.936020 5.106138 5.785905 5.051979 25 H 4.872091 4.465420 5.478461 6.650242 6.430520 26 H 5.411448 4.400451 4.839704 6.243446 6.519809 27 H 4.353734 3.459141 4.310005 5.766808 6.188999 28 H 3.281930 2.138354 1.108414 2.184271 3.476750 29 H 3.010669 3.155801 4.607342 5.569037 5.332799 30 H 1.086127 2.198506 3.494213 3.830053 3.498589 6 7 8 9 10 6 C 0.000000 7 H 2.767315 0.000000 8 H 2.179289 2.535775 0.000000 9 H 1.109362 3.827853 2.607479 0.000000 10 C 3.621649 4.288473 5.175581 4.113370 0.000000 11 C 5.028050 5.316773 6.361463 5.502543 1.479911 12 C 5.397066 6.013957 6.532447 5.641740 2.388509 13 C 5.189517 6.497535 6.525549 5.132346 2.789989 14 C 3.862541 5.644013 5.416939 3.674951 2.411566 15 C 3.565791 5.082639 5.427495 3.687662 1.440142 16 H 5.427932 5.139626 6.498746 6.057911 2.168601 17 H 5.186553 5.564006 5.970244 5.475849 2.737395 18 H 5.696573 7.053867 6.783223 5.517514 3.746600 19 H 3.271976 5.047125 4.517131 3.057679 2.697454 20 H 1.110424 2.761011 2.407601 1.768995 4.370967 21 H 2.176220 3.087705 1.770619 2.410603 4.082203 22 H 3.495924 1.769968 2.479591 4.329238 4.689962 23 H 3.693838 3.069655 3.901714 4.391965 2.845943 24 H 4.304692 6.440442 5.926657 3.852165 3.388966 25 H 5.942446 7.339573 7.463829 5.844874 3.313801 26 H 6.499299 6.987989 7.587323 6.737013 3.351490 27 H 5.765152 6.164268 7.288114 6.193358 2.153677 28 H 3.905654 2.406918 4.328346 4.876869 2.965118 29 H 4.319909 5.892456 6.324833 4.376581 2.206468 30 H 2.192486 3.844777 4.313240 2.604452 2.598466 11 12 13 14 15 11 C 0.000000 12 C 1.562870 0.000000 13 C 2.622452 1.547219 0.000000 14 C 3.078566 2.622110 1.563839 0.000000 15 C 2.466262 2.843150 2.406141 1.495183 0.000000 16 H 1.102500 2.206985 3.555516 4.043760 3.430602 17 H 2.177688 1.106523 2.172892 2.979737 3.385005 18 H 3.548021 2.174011 1.104253 2.183595 3.373126 19 H 3.502289 2.964699 2.201055 1.105507 2.177776 20 H 5.807762 6.356628 6.188751 4.832846 4.335661 21 H 5.108658 4.987114 4.934195 3.990538 4.307526 22 H 5.450404 5.757897 6.332254 5.714135 5.555296 23 H 3.228276 3.404627 4.216431 4.011740 3.912259 24 H 4.068819 3.559314 2.206529 1.101855 2.175986 25 H 2.987156 2.174802 1.105942 2.182700 2.720677 26 H 2.185202 1.103932 2.175137 3.549328 3.786175 27 H 1.105705 2.206972 3.000699 3.553112 2.764930 28 H 3.424864 4.288588 5.232510 4.916509 4.257469 29 H 2.955778 3.465405 2.920909 2.213118 1.079693 30 H 4.043812 4.806489 4.578258 3.320077 2.277173 16 17 18 19 20 16 H 0.000000 17 H 2.435299 0.000000 18 H 4.346279 2.415864 0.000000 19 H 4.277634 2.903493 2.467700 0.000000 20 H 6.145695 6.189980 6.756954 4.339885 0.000000 21 H 5.346409 4.369733 5.085353 2.984954 3.069736 22 H 5.178484 5.020893 6.648239 4.910379 3.891927 23 H 2.993067 2.677705 4.604675 3.436213 4.504536 24 H 5.084800 3.973740 2.565317 1.773053 5.204651 25 H 3.993003 3.068442 1.771690 3.091052 6.870753 26 H 2.593222 1.773539 2.554029 3.971575 7.450111 27 H 1.775499 3.087788 4.000827 4.224384 6.464084 28 H 2.930464 3.895966 5.882906 4.581158 4.355794 29 H 3.960571 4.213802 3.929971 3.102773 4.933968 30 H 4.636114 5.044290 5.417487 3.400662 2.455174 21 22 23 24 25 21 H 0.000000 22 H 2.535243 0.000000 23 H 2.774454 2.406331 0.000000 24 H 4.593210 6.573146 5.046119 0.000000 25 H 5.939319 7.323333 5.184135 2.460661 0.000000 26 H 6.018348 6.659587 4.261499 4.354306 2.419347 27 H 6.092935 6.468597 4.312056 4.373118 2.951906 28 H 3.826361 2.626136 1.769910 5.942603 6.007035 29 H 5.320020 6.534453 4.918397 2.499219 2.816236 30 H 3.963123 4.924678 4.263589 3.734727 4.988044 26 27 28 29 30 26 H 0.000000 27 H 2.459948 0.000000 28 H 5.080812 4.292882 0.000000 29 H 4.224757 2.838641 5.062231 0.000000 30 H 5.824669 4.414295 4.030115 2.606970 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7115383 0.6698721 0.5908651 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3026558842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000959 -0.016524 0.001414 Rot= 0.999978 0.006236 0.002048 0.000134 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878854902669E-01 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=9.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=5.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.22D-05 Max=1.29D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.74D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.62D-06 Max=5.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.03D-07 Max=1.86D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.86D-07 Max=2.80D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=3.10D-08 Max=3.66D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.83D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117521 -0.001162544 -0.000358054 2 6 -0.000599219 0.001248922 -0.000280738 3 6 0.000236549 0.000370685 -0.000301347 4 6 0.000004027 -0.000158350 -0.000156870 5 6 -0.000485153 -0.000157763 -0.000210390 6 6 -0.001338070 -0.000378662 0.000186871 7 1 0.000008870 -0.000022141 -0.000009780 8 1 -0.000040967 -0.000045380 -0.000047832 9 1 -0.000041101 -0.000016636 0.000044232 10 6 0.000415259 0.000958762 0.000396296 11 6 -0.000194332 -0.000068270 0.000408932 12 6 -0.000154975 -0.000011095 0.000113844 13 6 -0.000045612 -0.000049977 -0.000237751 14 6 -0.000091733 0.000266292 0.000146802 15 6 0.003686863 -0.001020420 0.000433239 16 1 -0.000055531 0.000006169 0.000013147 17 1 -0.000013253 -0.000009307 0.000016123 18 1 -0.000040314 -0.000010470 -0.000026160 19 1 -0.000053013 -0.000007158 0.000070490 20 1 -0.000142417 -0.000007192 -0.000019068 21 1 -0.000012518 0.000014848 -0.000001132 22 1 0.000013621 -0.000026442 -0.000008454 23 1 0.000020265 0.000023251 -0.000015444 24 1 -0.000011999 0.000021746 -0.000007753 25 1 0.000011772 -0.000001601 -0.000046381 26 1 -0.000014905 -0.000008690 0.000026482 27 1 0.000016284 -0.000043573 0.000010056 28 1 0.000051919 0.000051980 0.000006960 29 1 0.000607606 -0.000171966 0.000000861 30 1 0.000379597 0.000414981 -0.000147184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686863 RMS 0.000556218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002774 at pt 28 Maximum DWI gradient std dev = 0.057617812 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17841 NET REACTION COORDINATE UP TO THIS POINT = 0.17841 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079982 -0.851466 -0.893324 2 6 0 0.529838 0.417172 -0.595311 3 6 0 1.282305 1.520065 0.071483 4 6 0 2.723892 1.104525 0.408714 5 6 0 2.774367 -0.341461 0.923890 6 6 0 2.291376 -1.334023 -0.149606 7 1 0 3.359170 1.199294 -0.492907 8 1 0 3.801767 -0.597927 1.238818 9 1 0 2.072101 -2.315009 0.318927 10 6 0 -0.826407 0.355746 -0.861750 11 6 0 -1.954432 1.297139 -0.690101 12 6 0 -2.527411 0.927345 0.714667 13 6 0 -2.716057 -0.587950 0.962932 14 6 0 -1.497079 -1.477650 0.558241 15 6 0 -1.171954 -1.047191 -0.837135 16 1 0 -1.647476 2.355923 -0.717902 17 1 0 -1.842097 1.332131 1.483488 18 1 0 -2.933039 -0.752229 2.033303 19 1 0 -0.659510 -1.309009 1.260328 20 1 0 3.112043 -1.523853 -0.873354 21 1 0 2.139415 -0.434243 1.826007 22 1 0 3.148443 1.793149 1.161066 23 1 0 0.748428 1.818544 0.997625 24 1 0 -1.759457 -2.545898 0.625808 25 1 0 -3.604868 -0.935881 0.404275 26 1 0 -3.495772 1.439454 0.851806 27 1 0 -2.726655 1.163866 -1.470187 28 1 0 1.284848 2.417480 -0.579092 29 1 0 -1.722420 -1.506674 -1.644380 30 1 0 0.862976 -1.387784 -1.812116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414536 0.000000 3 C 2.568257 1.492379 0.000000 4 C 2.867689 2.508863 1.537716 0.000000 5 C 2.536398 2.814499 2.533402 1.535848 0.000000 6 C 1.501151 2.523559 3.035279 2.538760 1.539757 7 H 3.092030 2.937230 2.175959 1.107014 2.173300 8 H 3.466760 3.885868 3.492313 2.179273 1.104765 9 H 2.143784 3.267907 3.923366 3.482256 2.180379 10 C 2.256696 1.383533 2.583260 3.844395 4.079238 11 C 3.723637 2.637220 3.332593 4.809492 5.258471 12 C 4.331638 3.364980 3.908829 5.263192 5.455501 13 C 4.233797 3.738212 4.607094 5.724044 5.496093 14 C 3.023307 3.004900 4.116820 4.950412 4.435073 15 C 2.261124 2.258082 3.666030 4.621649 4.378666 16 H 4.213922 2.917958 3.147285 4.684455 5.433604 17 H 4.353834 3.283996 3.433797 4.696296 4.942246 18 H 4.967829 4.502069 5.175054 6.171523 5.828723 19 H 2.805957 2.799579 3.631482 4.242382 3.583414 20 H 2.140509 3.242325 3.675064 2.950039 2.177651 21 H 2.948090 3.029592 2.762664 2.172128 1.107063 22 H 3.936119 3.440242 2.178127 1.104754 2.180078 23 H 3.288551 2.132855 1.109889 2.181535 2.962344 24 H 3.638856 3.938500 5.107999 5.785597 5.050144 25 H 4.861966 4.463823 5.479679 6.649547 6.427906 26 H 5.406599 4.398266 4.842047 6.244415 6.518550 27 H 4.345667 3.453651 4.309917 5.765609 6.185374 28 H 3.290398 2.138115 1.108426 2.184138 3.476978 29 H 2.974363 3.142354 4.597141 5.550066 5.307996 30 H 1.085775 2.202149 3.489895 3.821871 3.497704 6 7 8 9 10 6 C 0.000000 7 H 2.770511 0.000000 8 H 2.179641 2.534712 0.000000 9 H 1.109026 3.829615 2.605056 0.000000 10 C 3.617049 4.285636 5.171255 4.114400 0.000000 11 C 5.024145 5.318160 6.359704 5.502611 1.479231 12 C 5.392723 6.015316 6.531438 5.641364 2.388562 13 C 5.183508 6.497853 6.523668 5.130686 2.791201 14 C 3.856691 5.643943 5.414320 3.673893 2.414025 15 C 3.542545 5.069149 5.408264 3.669842 1.445075 16 H 5.427082 5.143434 6.499864 6.060353 2.166922 17 H 5.182757 5.565694 5.969773 5.475288 2.735889 18 H 5.691932 7.055641 6.783261 5.516593 3.747911 19 H 3.270515 5.051258 4.517643 3.059408 2.702310 20 H 1.110559 2.760678 2.407141 1.768881 4.363992 21 H 2.176176 3.087654 1.770593 2.411038 4.079733 22 H 3.497374 1.769942 2.479943 4.329512 4.685867 23 H 3.692628 3.069386 3.901331 4.393063 2.842034 24 H 4.298739 6.440367 5.924322 3.850757 3.391600 25 H 5.935571 7.339056 7.461161 5.842710 3.315262 26 H 6.495081 6.989718 7.586486 6.736555 3.352045 27 H 5.758821 6.163894 7.284430 6.191249 2.152718 28 H 3.907855 2.407118 4.328089 4.880847 2.964463 29 H 4.286574 5.871176 6.297245 4.348146 2.209967 30 H 2.192523 3.829396 4.309126 2.619747 2.607127 11 12 13 14 15 11 C 0.000000 12 C 1.561546 0.000000 13 C 2.620335 1.547043 0.000000 14 C 3.076847 2.621079 1.562450 0.000000 15 C 2.475838 2.853795 2.415657 1.496020 0.000000 16 H 1.102732 2.206213 3.554358 4.043197 3.438244 17 H 2.176771 1.106614 2.172901 2.978253 3.390509 18 H 3.546055 2.173546 1.104428 2.182665 3.380508 19 H 3.503285 2.964470 2.199490 1.105842 2.174971 20 H 5.801789 6.350877 6.181797 4.826552 4.310586 21 H 5.107648 4.986809 4.933977 3.989989 4.293390 22 H 5.450888 5.758837 6.332555 5.713352 5.543119 23 H 3.228891 3.406674 4.218421 4.012512 3.907256 24 H 4.066763 3.558239 2.205061 1.102071 2.175197 25 H 2.984623 2.174596 1.105956 2.181742 2.733598 26 H 2.184825 1.103986 2.175011 3.548303 3.799481 27 H 1.105723 2.206632 2.998174 3.550210 2.776081 28 H 3.429347 4.292742 5.236191 4.919826 4.255163 29 H 2.970832 3.483900 2.937592 2.214308 1.079714 30 H 4.050372 4.820703 4.598924 3.346121 2.282002 16 17 18 19 20 16 H 0.000000 17 H 2.435599 0.000000 18 H 4.345389 2.415990 0.000000 19 H 4.280327 2.902401 2.465041 0.000000 20 H 6.142463 6.185051 6.751821 4.338591 0.000000 21 H 5.347620 4.369191 5.086637 2.986501 3.069171 22 H 5.181512 5.022149 6.650125 4.912610 3.891361 23 H 2.995357 2.680201 4.608112 3.439897 4.500984 24 H 5.083890 3.972600 2.564290 1.772680 5.198421 25 H 3.990819 3.068541 1.771670 3.089852 6.862576 26 H 2.592315 1.773466 2.552661 3.970557 7.444501 27 H 1.775263 3.087872 3.998557 4.224206 6.455265 28 H 2.936253 3.900000 5.887464 4.588106 4.354233 29 H 3.972862 4.225718 3.944634 3.099383 4.895591 30 H 4.638428 5.057307 5.440671 3.429881 2.440921 21 22 23 24 25 21 H 0.000000 22 H 2.534079 0.000000 23 H 2.774186 2.405708 0.000000 24 H 4.593557 6.572770 5.047384 0.000000 25 H 5.938834 7.323083 5.185567 2.459019 0.000000 26 H 6.017901 6.660805 4.263590 4.353033 2.419587 27 H 6.090770 6.468096 4.312180 4.369327 2.948526 28 H 3.827154 2.625058 1.769889 5.945982 6.010105 29 H 5.301647 6.518026 4.913486 2.497021 2.840142 30 H 3.971710 4.917469 4.264775 3.763224 5.007817 26 27 28 29 30 26 H 0.000000 27 H 2.461533 0.000000 28 H 5.085108 4.296248 0.000000 29 H 4.249164 2.858429 5.057418 0.000000 30 H 5.838530 4.417384 4.022233 2.593557 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096937 0.6710261 0.5914942 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3411444227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000327 0.000007 -0.000224 Rot= 1.000000 -0.000062 0.000038 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874078448361E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.75D-03 Max=9.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.59D-03 Max=3.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.22D-04 Max=5.76D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.59D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.81D-05 Max=2.46D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.74D-06 Max=5.85D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.71D-07 Max=2.01D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.92D-07 Max=2.72D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=3.02D-08 Max=3.35D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.97D-09 Max=5.35D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004573774 -0.002359695 -0.000508584 2 6 -0.001142356 0.002565427 -0.000607693 3 6 0.000478764 0.000799550 -0.000648974 4 6 -0.000014999 -0.000311492 -0.000354159 5 6 -0.001007645 -0.000322379 -0.000444490 6 6 -0.002864609 -0.000777871 0.000414954 7 1 0.000021391 -0.000045773 -0.000015255 8 1 -0.000080619 -0.000095102 -0.000103710 9 1 -0.000079931 -0.000052617 0.000087642 10 6 0.000865356 0.001925131 0.000842422 11 6 -0.000405107 -0.000150263 0.000863935 12 6 -0.000316540 -0.000013955 0.000254273 13 6 -0.000101745 -0.000085939 -0.000490875 14 6 -0.000208944 0.000543057 0.000295178 15 6 0.007984882 -0.002009070 0.000934904 16 1 -0.000116591 0.000018500 0.000032012 17 1 -0.000027702 -0.000019065 0.000036588 18 1 -0.000076961 -0.000022817 -0.000050486 19 1 -0.000109358 -0.000020799 0.000162663 20 1 -0.000299107 0.000004092 -0.000047015 21 1 -0.000024472 0.000028285 0.000008404 22 1 0.000018318 -0.000050441 -0.000014840 23 1 0.000045014 0.000042608 -0.000031549 24 1 -0.000037332 0.000042097 -0.000023620 25 1 0.000017820 0.000000096 -0.000090532 26 1 -0.000031226 -0.000014541 0.000054736 27 1 0.000034106 -0.000091375 0.000020098 28 1 0.000105464 0.000118693 0.000020263 29 1 0.001250169 -0.000417675 -0.000082024 30 1 0.000697735 0.000773336 -0.000514265 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984882 RMS 0.001182220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000986 at pt 69 Maximum DWI gradient std dev = 0.023137158 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.35676 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070220 -0.856327 -0.893937 2 6 0 0.527252 0.422589 -0.596662 3 6 0 1.283338 1.521790 0.070112 4 6 0 2.723853 1.103877 0.407967 5 6 0 2.772234 -0.342134 0.922931 6 6 0 2.285253 -1.335656 -0.148699 7 1 0 3.359722 1.198168 -0.493277 8 1 0 3.799786 -0.600308 1.236192 9 1 0 2.070280 -2.316529 0.321226 10 6 0 -0.824384 0.359973 -0.859933 11 6 0 -1.955302 1.296829 -0.688265 12 6 0 -2.528074 0.927321 0.715207 13 6 0 -2.716265 -0.588126 0.961900 14 6 0 -1.497544 -1.476511 0.558867 15 6 0 -1.154808 -1.051504 -0.835075 16 1 0 -1.650353 2.356409 -0.717057 17 1 0 -1.842789 1.331663 1.484416 18 1 0 -2.934889 -0.752789 2.032061 19 1 0 -0.662269 -1.309641 1.264649 20 1 0 3.104460 -1.523600 -0.874744 21 1 0 2.138794 -0.433533 1.826256 22 1 0 3.148882 1.791900 1.160712 23 1 0 0.749564 1.819630 0.996854 24 1 0 -1.760507 -2.544902 0.625073 25 1 0 -3.604441 -0.935851 0.402066 26 1 0 -3.496557 1.439086 0.853199 27 1 0 -2.725856 1.161630 -1.469695 28 1 0 1.287522 2.420592 -0.578557 29 1 0 -1.691354 -1.517998 -1.647765 30 1 0 0.879411 -1.371048 -1.830484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420849 0.000000 3 C 2.574927 1.491475 0.000000 4 C 2.876083 2.509679 1.537492 0.000000 5 C 2.542097 2.816720 2.533441 1.535733 0.000000 6 C 1.503809 2.526394 3.035903 2.540387 1.540333 7 H 3.102143 2.938554 2.175663 1.107005 2.173320 8 H 3.471818 3.887821 3.492213 2.178952 1.104830 9 H 2.146843 3.275092 3.926198 3.483369 2.180143 10 C 2.251681 1.378460 2.580173 3.840696 4.075196 11 C 3.719162 2.633583 3.333846 4.809724 5.256591 12 C 4.326484 3.363149 3.911061 5.263867 5.454166 13 C 4.225345 3.737789 4.609106 5.724037 5.494147 14 C 3.014744 3.006930 4.118494 4.949886 4.432873 15 C 2.234347 2.249247 3.658655 4.608126 4.360670 16 H 4.213606 2.914810 3.150042 4.687023 5.434240 17 H 4.350803 3.282437 3.436433 4.697323 4.941183 18 H 4.961158 4.503124 5.178455 6.173026 5.828384 19 H 2.804730 2.807145 3.637211 4.245562 3.584502 20 H 2.140970 3.241448 3.672007 2.948533 2.176665 21 H 2.952974 3.033240 2.763898 2.171973 1.107066 22 H 3.944049 3.440396 2.177757 1.104830 2.180023 23 H 3.292211 2.130831 1.110168 2.181033 2.961398 24 H 3.629283 3.941126 5.109888 5.785344 5.048430 25 H 4.851640 4.462477 5.480928 6.648897 6.425402 26 H 5.401560 4.396180 4.844322 6.245326 6.517311 27 H 4.337493 3.448345 4.309798 5.764398 6.181825 28 H 3.299225 2.137839 1.108438 2.184036 3.477282 29 H 2.938088 3.129362 4.586960 5.531213 5.283442 30 H 1.085571 2.205326 3.484814 3.812857 3.496103 6 7 8 9 10 6 C 0.000000 7 H 2.773712 0.000000 8 H 2.180015 2.533621 0.000000 9 H 1.108673 3.831341 2.602646 0.000000 10 C 3.612597 4.282960 5.167090 4.115566 0.000000 11 C 5.020300 5.319514 6.357963 5.502794 1.478562 12 C 5.388461 6.016638 6.530458 5.641156 2.388621 13 C 5.177588 6.498154 6.521833 5.129216 2.792343 14 C 3.850980 5.643930 5.411858 3.673074 2.416363 15 C 3.519357 5.055573 5.389037 3.652193 1.449849 16 H 5.426174 5.147081 6.500874 6.062796 2.165270 17 H 5.179033 5.567334 5.969319 5.474891 2.734465 18 H 5.687296 7.057315 6.783252 5.515792 3.749147 19 H 3.268962 5.055276 4.518174 3.061159 2.706980 20 H 1.110660 2.760198 2.406657 1.768787 4.357050 21 H 2.176171 3.087612 1.770560 2.411531 4.077460 22 H 3.498859 1.769929 2.480328 4.329816 4.681908 23 H 3.691403 3.069141 3.900927 4.394152 2.838233 24 H 4.292921 6.440343 5.922142 3.849598 3.394093 25 H 5.928886 7.338613 7.458615 5.840828 3.316703 26 H 6.490941 6.991394 7.585672 6.736268 3.352583 27 H 5.752624 6.163521 7.280814 6.189339 2.151758 28 H 3.910197 2.407407 4.327888 4.884940 2.964029 29 H 4.253687 5.850108 6.269927 4.320240 2.213389 30 H 2.192269 3.813257 4.304315 2.634760 2.615592 11 12 13 14 15 11 C 0.000000 12 C 1.560237 0.000000 13 C 2.618238 1.546885 0.000000 14 C 3.075110 2.620084 1.561071 0.000000 15 C 2.485360 2.864434 2.425281 1.497055 0.000000 16 H 1.102965 2.205463 3.553218 4.042599 3.445775 17 H 2.175871 1.106702 2.172919 2.976857 3.396003 18 H 3.544109 2.173102 1.104606 2.181751 3.387977 19 H 3.504211 2.964307 2.197986 1.106191 2.172112 20 H 5.795756 6.345108 6.174886 4.820363 4.285535 21 H 5.106720 4.986582 4.933823 3.989616 4.279296 22 H 5.451285 5.759670 6.332772 5.712618 5.530809 23 H 3.229435 3.408585 4.220247 4.013213 3.902051 24 H 4.064690 3.557192 2.203610 1.102267 2.174659 25 H 2.982172 2.174405 1.105976 2.180806 2.746743 26 H 2.184448 1.104040 2.174916 3.547307 3.812754 27 H 1.105742 2.206313 2.995729 3.547338 2.787274 28 H 3.433771 4.296796 5.239819 4.923184 4.252790 29 H 2.985559 3.501903 2.953889 2.215516 1.079799 30 H 4.056825 4.834666 4.619444 3.371949 2.287137 16 17 18 19 20 16 H 0.000000 17 H 2.435902 0.000000 18 H 4.344514 2.416100 0.000000 19 H 4.282919 2.901450 2.462480 0.000000 20 H 6.139021 6.180083 6.746659 4.337168 0.000000 21 H 5.348817 4.368726 5.087882 2.988130 3.068575 22 H 5.184336 5.023284 6.651840 4.914798 3.890706 23 H 2.997536 2.682559 4.611311 3.443447 4.497288 24 H 5.082942 3.971524 2.563291 1.772302 5.192341 25 H 3.988719 3.068635 1.771637 3.088713 6.854564 26 H 2.591458 1.773393 2.551373 3.969632 7.438865 27 H 1.775013 3.087959 3.996373 4.224004 6.446473 28 H 2.941837 3.903904 5.891895 4.594968 4.352659 29 H 3.984837 4.237223 3.958920 3.095898 4.857718 30 H 4.640405 5.069870 5.463551 3.458380 2.426428 21 22 23 24 25 21 H 0.000000 22 H 2.532939 0.000000 23 H 2.773916 2.405067 0.000000 24 H 4.594046 6.572432 5.048546 0.000000 25 H 5.938467 7.322810 5.186889 2.457412 0.000000 26 H 6.017534 6.661900 4.265559 4.351789 2.419811 27 H 6.088732 6.467522 4.312236 4.365585 2.945306 28 H 3.828031 2.623923 1.769879 5.949398 6.013205 29 H 5.283457 6.501604 4.908345 2.495017 2.863670 30 H 3.979538 4.909377 4.265105 3.791683 5.027784 26 27 28 29 30 26 H 0.000000 27 H 2.463087 0.000000 28 H 5.089272 4.299572 0.000000 29 H 4.272929 2.877900 5.052662 0.000000 30 H 5.852188 4.420699 4.013777 2.581437 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7078617 0.6721738 0.5921124 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3798070655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000332 0.000022 -0.000213 Rot= 1.000000 -0.000064 0.000038 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865679346081E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.67D-03 Max=9.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.55D-03 Max=3.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.24D-04 Max=6.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.95D-05 Max=1.54D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.85D-05 Max=2.42D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.79D-06 Max=5.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.83D-07 Max=1.99D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.87D-07 Max=2.44D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=2.86D-08 Max=3.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.62D-09 Max=5.41D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007338829 -0.003708214 -0.000624526 2 6 -0.001713744 0.003986562 -0.000964762 3 6 0.000745957 0.001261854 -0.001014161 4 6 -0.000031181 -0.000466342 -0.000540543 5 6 -0.001550504 -0.000485254 -0.000698934 6 6 -0.004449893 -0.001206596 0.000645945 7 1 0.000033494 -0.000068329 -0.000022240 8 1 -0.000122523 -0.000144958 -0.000162117 9 1 -0.000107307 -0.000087260 0.000136928 10 6 0.001298620 0.002975082 0.001275012 11 6 -0.000626042 -0.000222803 0.001337635 12 6 -0.000479255 -0.000014612 0.000396953 13 6 -0.000139638 -0.000126918 -0.000750899 14 6 -0.000352614 0.000806449 0.000403907 15 6 0.012619793 -0.003078540 0.001493920 16 1 -0.000175108 0.000029187 0.000051279 17 1 -0.000041947 -0.000028193 0.000056803 18 1 -0.000110757 -0.000034140 -0.000075498 19 1 -0.000170177 -0.000042303 0.000252003 20 1 -0.000468184 0.000020793 -0.000082259 21 1 -0.000036038 0.000043135 0.000013746 22 1 0.000025879 -0.000076130 -0.000021420 23 1 0.000068044 0.000063558 -0.000047985 24 1 -0.000066207 0.000062730 -0.000046395 25 1 0.000024456 0.000002188 -0.000132606 26 1 -0.000047662 -0.000022149 0.000085059 27 1 0.000050304 -0.000134971 0.000031193 28 1 0.000164603 0.000190702 0.000035237 29 1 0.001923045 -0.000652175 -0.000144119 30 1 0.001073412 0.001157646 -0.000887156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012619793 RMS 0.001860685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000545 at pt 70 Maximum DWI gradient std dev = 0.012597888 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 0.53513 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060180 -0.861306 -0.894499 2 6 0 0.524841 0.428018 -0.597994 3 6 0 1.284362 1.523520 0.068738 4 6 0 2.723811 1.103255 0.407240 5 6 0 2.770134 -0.342786 0.921974 6 6 0 2.279208 -1.337283 -0.147810 7 1 0 3.360269 1.197081 -0.493628 8 1 0 3.797838 -0.602636 1.233573 9 1 0 2.068644 -2.318038 0.323478 10 6 0 -0.822530 0.364058 -0.858205 11 6 0 -1.956162 1.296534 -0.686459 12 6 0 -2.528717 0.927305 0.715747 13 6 0 -2.716440 -0.588299 0.960882 14 6 0 -1.498029 -1.475438 0.559394 15 6 0 -1.137557 -1.055678 -0.832987 16 1 0 -1.653111 2.356873 -0.716222 17 1 0 -1.843460 1.331217 1.485332 18 1 0 -2.936610 -0.753340 2.030855 19 1 0 -0.664985 -1.310407 1.268788 20 1 0 3.096894 -1.523177 -0.876193 21 1 0 2.138209 -0.432844 1.826493 22 1 0 3.149293 1.790684 1.160380 23 1 0 0.750646 1.820652 0.996084 24 1 0 -1.761627 -2.543939 0.624217 25 1 0 -3.604054 -0.935803 0.399974 26 1 0 -3.497323 1.438726 0.854576 27 1 0 -2.725104 1.159528 -1.469195 28 1 0 1.290185 2.423738 -0.577976 29 1 0 -1.660693 -1.528860 -1.650705 30 1 0 0.896194 -1.353934 -1.847870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427186 0.000000 3 C 2.581758 1.490479 0.000000 4 C 2.884734 2.510360 1.537276 0.000000 5 C 2.548015 2.818827 2.533501 1.535620 0.000000 6 C 1.506694 2.529181 3.036578 2.542042 1.540932 7 H 3.112565 2.939728 2.175363 1.106999 2.173333 8 H 3.477121 3.889652 3.492125 2.178629 1.104894 9 H 2.150008 3.282265 3.929065 3.484466 2.179887 10 C 2.246648 1.373757 2.577318 3.837225 4.071351 11 C 3.714549 2.630118 3.335092 4.809956 5.254741 12 C 4.321135 3.361461 3.913268 5.264521 5.452842 13 C 4.216614 3.737499 4.611086 5.724002 5.492203 14 C 3.005894 3.009102 4.120217 4.949418 4.430755 15 C 2.207173 2.240568 3.651173 4.594487 4.342598 16 H 4.213123 2.911690 3.152680 4.689475 5.434791 17 H 4.347629 3.280985 3.439039 4.698320 4.940133 18 H 4.954159 4.504231 5.181757 6.174418 5.827959 19 H 2.803159 2.814726 3.642968 4.248760 3.585613 20 H 2.141638 3.240373 3.668859 2.946954 2.175660 21 H 2.957959 3.036804 2.765161 2.171821 1.107066 22 H 3.952211 3.440419 2.177390 1.104905 2.179975 23 H 3.295908 2.128732 1.110455 2.180544 2.960454 24 H 3.619440 3.943889 5.111832 5.785175 5.046840 25 H 4.841105 4.461359 5.482208 6.648284 6.422962 26 H 5.396318 4.394234 4.846570 6.246211 6.516084 27 H 4.329251 3.443289 4.309704 5.763232 6.178372 28 H 3.308263 2.137534 1.108452 2.183944 3.477608 29 H 2.901832 3.116751 4.576774 5.512444 5.259057 30 H 1.085583 2.208041 3.479051 3.803088 3.493724 6 7 8 9 10 6 C 0.000000 7 H 2.776921 0.000000 8 H 2.180404 2.532523 0.000000 9 H 1.108300 3.833017 2.600190 0.000000 10 C 3.608323 4.280496 5.163122 4.116904 0.000000 11 C 5.016522 5.320856 6.356248 5.503105 1.477881 12 C 5.384258 6.017933 6.529484 5.641086 2.388650 13 C 5.171718 6.498429 6.519999 5.127895 2.793378 14 C 3.845353 5.643959 5.409483 3.672437 2.418601 15 C 3.496148 5.041877 5.369734 3.634651 1.454485 16 H 5.425220 5.150597 6.501788 6.065248 2.163640 17 H 5.175368 5.568937 5.968870 5.474626 2.733104 18 H 5.682634 7.058884 6.783153 5.515069 3.750278 19 H 3.267376 5.059277 4.518735 3.062950 2.711596 20 H 1.110725 2.759625 2.406206 1.768703 4.350156 21 H 2.176180 3.087564 1.770523 2.412022 4.075368 22 H 3.500370 1.769920 2.480716 4.330104 4.678175 23 H 3.690196 3.068911 3.900526 4.395256 2.834596 24 H 4.287235 6.440390 5.920103 3.848695 3.396457 25 H 5.922333 7.338223 7.456131 5.839172 3.318062 26 H 6.486857 6.993040 7.584864 6.736121 3.353066 27 H 5.746586 6.163189 7.277289 6.187662 2.150783 28 H 3.912607 2.407706 4.327698 4.889075 2.963845 29 H 4.221163 5.829206 6.242797 4.292803 2.216690 30 H 2.191623 3.796487 4.298753 2.649319 2.623917 11 12 13 14 15 11 C 0.000000 12 C 1.558952 0.000000 13 C 2.616172 1.546735 0.000000 14 C 3.073413 2.619148 1.559722 0.000000 15 C 2.494892 2.875087 2.435012 1.498287 0.000000 16 H 1.103197 2.204741 3.552096 4.042011 3.453250 17 H 2.174989 1.106789 2.172944 2.975567 3.401495 18 H 3.542183 2.172661 1.104787 2.180857 3.395525 19 H 3.505178 2.964238 2.196523 1.106543 2.169256 20 H 5.789658 6.339293 6.167957 4.814199 4.260399 21 H 5.105835 4.986377 4.933666 3.989332 4.265137 22 H 5.451666 5.760461 6.332944 5.711947 5.518367 23 H 3.229932 3.410407 4.221963 4.013907 3.896676 24 H 4.062629 3.556170 2.202167 1.102443 2.174357 25 H 2.979801 2.174221 1.106000 2.179900 2.760104 26 H 2.184075 1.104093 2.174836 3.546359 3.826018 27 H 1.105766 2.206007 2.993368 3.544563 2.798607 28 H 3.438186 4.300819 5.243424 4.926594 4.250329 29 H 2.999988 3.519419 2.969789 2.216721 1.079924 30 H 4.063224 4.848319 4.639656 3.397350 2.292398 16 17 18 19 20 16 H 0.000000 17 H 2.436194 0.000000 18 H 4.343642 2.416186 0.000000 19 H 4.285511 2.900668 2.459949 0.000000 20 H 6.135384 6.175068 6.741420 4.335660 0.000000 21 H 5.349956 4.368293 5.089034 2.989824 3.067966 22 H 5.187031 5.024369 6.653420 4.917035 3.889994 23 H 2.999596 2.684827 4.614330 3.447015 4.493494 24 H 5.081979 3.970523 2.562316 1.771919 5.186367 25 H 3.986701 3.068725 1.771594 3.087603 6.846628 26 H 2.590659 1.773323 2.550134 3.968809 7.433177 27 H 1.774760 3.088041 3.994264 4.223887 6.437718 28 H 2.947300 3.907758 5.896238 4.601855 4.351008 29 H 3.996529 4.248314 3.972818 3.092345 4.820222 30 H 4.642162 5.081926 5.485946 3.486077 2.411614 21 22 23 24 25 21 H 0.000000 22 H 2.531812 0.000000 23 H 2.773653 2.404454 0.000000 24 H 4.594660 6.572181 5.049698 0.000000 25 H 5.938140 7.322544 5.188141 2.455795 0.000000 26 H 6.017193 6.662949 4.267450 4.350555 2.420009 27 H 6.086790 6.466959 4.312253 4.361918 2.942237 28 H 3.828926 2.622770 1.769881 5.952868 6.016351 29 H 5.265341 6.485179 4.902987 2.493159 2.886807 30 H 3.986471 4.900474 4.264652 3.819861 5.047759 26 27 28 29 30 26 H 0.000000 27 H 2.464586 0.000000 28 H 5.093396 4.302911 0.000000 29 H 4.296070 2.897127 5.047917 0.000000 30 H 5.865591 4.424328 4.004830 2.570437 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060496 0.6733167 0.5927201 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4190579833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000335 0.000034 -0.000200 Rot= 1.000000 -0.000065 0.000037 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.853496370485E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.57D-03 Max=8.43D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.29D-04 Max=6.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.22D-05 Max=1.57D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.50D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.77D-06 Max=5.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.52D-07 Max=1.87D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.76D-07 Max=2.07D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=2.60D-08 Max=2.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=5.14D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010284820 -0.005087136 -0.000713436 2 6 -0.002180086 0.005429394 -0.001311087 3 6 0.001023939 0.001742942 -0.001386610 4 6 -0.000043310 -0.000617434 -0.000723691 5 6 -0.002101753 -0.000649051 -0.000962489 6 6 -0.006047825 -0.001643104 0.000870432 7 1 0.000046052 -0.000090788 -0.000028917 8 1 -0.000165275 -0.000195337 -0.000221900 9 1 -0.000134192 -0.000121348 0.000185195 10 6 0.001635410 0.003951245 0.001664417 11 6 -0.000856042 -0.000291257 0.001796491 12 6 -0.000639944 -0.000014738 0.000545833 13 6 -0.000158970 -0.000170896 -0.001023848 14 6 -0.000475758 0.001038085 0.000467054 15 6 0.017403426 -0.004079603 0.002091064 16 1 -0.000230230 0.000038692 0.000070036 17 1 -0.000056080 -0.000036947 0.000077180 18 1 -0.000140672 -0.000047017 -0.000101313 19 1 -0.000230436 -0.000070016 0.000337815 20 1 -0.000641331 0.000041169 -0.000119585 21 1 -0.000047510 0.000057661 0.000018448 22 1 0.000033717 -0.000102104 -0.000027394 23 1 0.000089957 0.000084259 -0.000065259 24 1 -0.000097163 0.000082416 -0.000075790 25 1 0.000030875 0.000004573 -0.000173369 26 1 -0.000063937 -0.000029814 0.000115408 27 1 0.000062497 -0.000173722 0.000043477 28 1 0.000225491 0.000265021 0.000051052 29 1 0.002587002 -0.000869868 -0.000184583 30 1 0.001456966 0.001554723 -0.001214629 ------------------------------------------------------------------- Cartesian Forces: Max 0.017403426 RMS 0.002555650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000348 at pt 25 Maximum DWI gradient std dev = 0.008628825 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 0.71350 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049870 -0.866317 -0.895005 2 6 0 0.522653 0.433433 -0.599302 3 6 0 1.285393 1.525268 0.067361 4 6 0 2.723771 1.102648 0.406526 5 6 0 2.768042 -0.343430 0.921008 6 6 0 2.273187 -1.338911 -0.146939 7 1 0 3.360820 1.196015 -0.493965 8 1 0 3.795896 -0.604948 1.230940 9 1 0 2.067084 -2.319528 0.325683 10 6 0 -0.820872 0.367980 -0.856568 11 6 0 -1.957024 1.296249 -0.684689 12 6 0 -2.529348 0.927292 0.716293 13 6 0 -2.716581 -0.588472 0.959856 14 6 0 -1.498487 -1.474431 0.559832 15 6 0 -1.120158 -1.059696 -0.830856 16 1 0 -1.655776 2.357314 -0.715398 17 1 0 -1.844119 1.330786 1.486244 18 1 0 -2.938219 -0.753910 2.029653 19 1 0 -0.667677 -1.311312 1.272824 20 1 0 3.089291 -1.522639 -0.877690 21 1 0 2.137642 -0.432168 1.826718 22 1 0 3.149694 1.789479 1.160067 23 1 0 0.751694 1.821649 0.995308 24 1 0 -1.762805 -2.543002 0.623222 25 1 0 -3.603686 -0.935742 0.397949 26 1 0 -3.498076 1.438372 0.855942 27 1 0 -2.724427 1.157541 -1.468676 28 1 0 1.292858 2.426915 -0.577371 29 1 0 -1.630425 -1.539282 -1.653183 30 1 0 0.913055 -1.336598 -1.864100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433439 0.000000 3 C 2.588687 1.489401 0.000000 4 C 2.893571 2.510869 1.537067 0.000000 5 C 2.554101 2.820750 2.533574 1.535510 0.000000 6 C 1.509786 2.531838 3.037298 2.543729 1.541549 7 H 3.123226 2.940718 2.175062 1.106993 2.173344 8 H 3.482616 3.891290 3.492042 2.178300 1.104958 9 H 2.153283 3.289325 3.931950 3.485550 2.179614 10 C 2.241571 1.369499 2.574744 3.834010 4.067700 11 C 3.709762 2.626888 3.336360 4.810205 5.252910 12 C 4.315567 3.359970 3.915474 5.265165 5.451513 13 C 4.207596 3.737365 4.613051 5.723940 5.490232 14 C 2.996744 3.011402 4.121979 4.948970 4.428644 15 C 2.179572 2.232012 3.643557 4.580681 4.324369 16 H 4.212431 2.908668 3.155231 4.691837 5.435256 17 H 4.344282 3.279688 3.441642 4.699304 4.939082 18 H 4.946829 4.505421 5.184991 6.175717 5.827435 19 H 2.801334 2.822387 3.648809 4.252011 3.586745 20 H 2.142498 3.239035 3.665639 2.945326 2.174637 21 H 2.963024 3.040235 2.766445 2.171671 1.107064 22 H 3.960535 3.440289 2.177024 1.104976 2.179933 23 H 3.299599 2.126590 1.110748 2.180073 2.959518 24 H 3.609353 3.946777 5.113836 5.785075 5.045332 25 H 4.830335 4.460473 5.483517 6.647693 6.420541 26 H 5.390846 4.392482 4.848812 6.247085 6.514852 27 H 4.320928 3.438557 4.309674 5.762140 6.175008 28 H 3.317426 2.137211 1.108469 2.183861 3.477948 29 H 2.865606 3.104514 4.566588 5.493743 5.234791 30 H 1.085831 2.210235 3.472673 3.792672 3.490586 6 7 8 9 10 6 C 0.000000 7 H 2.780147 0.000000 8 H 2.180801 2.531414 0.000000 9 H 1.107909 3.834661 2.597704 0.000000 10 C 3.604199 4.278279 5.159343 4.118338 0.000000 11 C 5.012777 5.322207 6.354547 5.503467 1.477182 12 C 5.380074 6.019221 6.528501 5.641064 2.388643 13 C 5.165844 6.498676 6.518137 5.126615 2.794264 14 C 3.839716 5.643991 5.407114 3.671826 2.420709 15 C 3.472823 5.028011 5.350269 3.617080 1.458936 16 H 5.424203 5.154017 6.502611 6.067651 2.162046 17 H 5.171729 5.570529 5.968418 5.474414 2.731812 18 H 5.677899 7.060365 6.782951 5.514320 3.751276 19 H 3.265757 5.063301 4.519313 3.064717 2.716210 20 H 1.110756 2.758994 2.405777 1.768629 4.343301 21 H 2.176207 3.087510 1.770483 2.412512 4.073458 22 H 3.501907 1.769915 2.481105 4.330379 4.674705 23 H 3.689012 3.068696 3.900136 4.396362 2.831176 24 H 4.281614 6.440489 5.918153 3.847924 3.398652 25 H 5.915834 7.337864 7.453665 5.837613 3.319272 26 H 6.482789 6.994673 7.584049 6.736022 3.353484 27 H 5.740681 6.162936 7.273851 6.186139 2.149792 28 H 3.915069 2.408016 4.327514 4.893226 2.963953 29 H 4.188927 5.808456 6.215794 4.265708 2.219824 30 H 2.190573 3.779280 4.292477 2.663285 2.631959 11 12 13 14 15 11 C 0.000000 12 C 1.557702 0.000000 13 C 2.614121 1.546584 0.000000 14 C 3.071768 2.618288 1.558428 0.000000 15 C 2.504434 2.885760 2.444845 1.499717 0.000000 16 H 1.103427 2.204048 3.550977 4.041438 3.460661 17 H 2.174141 1.106874 2.172976 2.974382 3.406975 18 H 3.540275 2.172218 1.104970 2.179989 3.403140 19 H 3.506229 2.964269 2.195097 1.106892 2.166453 20 H 5.783483 6.333408 6.160957 4.807962 4.235088 21 H 5.104986 4.986178 4.933493 3.989078 4.250853 22 H 5.452062 5.761235 6.333081 5.711303 5.505744 23 H 3.230416 3.412178 4.223608 4.014611 3.891125 24 H 4.060567 3.555165 2.200727 1.102600 2.174289 25 H 2.977480 2.174039 1.106026 2.179049 2.773669 26 H 2.183709 1.104146 2.174772 3.545485 3.839288 27 H 1.105795 2.205711 2.991052 3.541900 2.810095 28 H 3.442624 4.304845 5.247021 4.930045 4.247748 29 H 3.014114 3.536448 2.985255 2.217892 1.080091 30 H 4.069428 4.861457 4.659257 3.421985 2.297438 16 17 18 19 20 16 H 0.000000 17 H 2.436485 0.000000 18 H 4.342773 2.416258 0.000000 19 H 4.288144 2.900042 2.457406 0.000000 20 H 6.131561 6.169988 6.736057 4.334072 0.000000 21 H 5.351035 4.367877 5.090094 2.991573 3.067342 22 H 5.189639 5.025432 6.654900 4.919344 3.889245 23 H 3.001560 2.687045 4.617231 3.450662 4.489626 24 H 5.080990 3.969592 2.561347 1.771539 5.180417 25 H 3.984735 3.068813 1.771544 3.086520 6.838688 26 H 2.589910 1.773253 2.548949 3.968086 7.427414 27 H 1.774513 3.088123 3.992200 4.223893 6.428993 28 H 2.952683 3.911602 5.900528 4.608824 4.349292 29 H 4.007934 4.258985 3.986278 3.088748 4.783031 30 H 4.643640 5.093305 5.507554 3.512783 2.396586 21 22 23 24 25 21 H 0.000000 22 H 2.530690 0.000000 23 H 2.773407 2.403869 0.000000 24 H 4.595379 6.572005 5.050875 0.000000 25 H 5.937829 7.322282 5.189353 2.454155 0.000000 26 H 6.016863 6.663979 4.269293 4.349330 2.420193 27 H 6.084941 6.466447 4.312270 4.358300 2.939255 28 H 3.829838 2.621613 1.769894 5.956390 6.019540 29 H 5.247260 6.468738 4.897433 2.491385 2.909495 30 H 3.992461 4.890860 4.263423 3.847390 5.067396 26 27 28 29 30 26 H 0.000000 27 H 2.466019 0.000000 28 H 5.097514 4.306311 0.000000 29 H 4.318594 2.916117 5.043181 0.000000 30 H 5.878535 4.428134 3.995492 2.560245 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042778 0.6744613 0.5933221 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4602461038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000333 0.000042 -0.000186 Rot= 1.000000 -0.000065 0.000037 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837578036565E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.57D-03 Max=7.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=3.10D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.27D-04 Max=6.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.25D-05 Max=1.58D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.81D-05 Max=2.51D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.67D-06 Max=5.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.96D-07 Max=1.70D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.62D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 23 RMS=2.30D-08 Max=2.55D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=4.59D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013250135 -0.006355542 -0.000762034 2 6 -0.002479259 0.006792744 -0.001626472 3 6 0.001307173 0.002228271 -0.001746069 4 6 -0.000047983 -0.000762983 -0.000900883 5 6 -0.002653740 -0.000814504 -0.001229668 6 6 -0.007619431 -0.002065778 0.001075332 7 1 0.000058981 -0.000113061 -0.000035306 8 1 -0.000208447 -0.000245845 -0.000281904 9 1 -0.000166079 -0.000152824 0.000229302 10 6 0.001840898 0.004783171 0.001989661 11 6 -0.001089778 -0.000357834 0.002209949 12 6 -0.000794455 -0.000018911 0.000699345 13 6 -0.000157277 -0.000217066 -0.001313135 14 6 -0.000532896 0.001223828 0.000484436 15 6 0.022119047 -0.004941750 0.002704355 16 1 -0.000280636 0.000046240 0.000087087 17 1 -0.000069813 -0.000045349 0.000097244 18 1 -0.000165600 -0.000062724 -0.000128536 19 1 -0.000288578 -0.000103209 0.000420919 20 1 -0.000813548 0.000061503 -0.000156871 21 1 -0.000059057 0.000071530 0.000022353 22 1 0.000042459 -0.000128356 -0.000032669 23 1 0.000110881 0.000105839 -0.000082792 24 1 -0.000128204 0.000100714 -0.000112388 25 1 0.000038048 0.000006793 -0.000213624 26 1 -0.000079496 -0.000037281 0.000144290 27 1 0.000068193 -0.000207189 0.000057021 28 1 0.000285696 0.000337647 0.000065660 29 1 0.003206597 -0.001059494 -0.000199965 30 1 0.001806440 0.001931420 -0.001464639 ------------------------------------------------------------------- Cartesian Forces: Max 0.022119047 RMS 0.003231892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000749 at pt 27 Maximum DWI gradient std dev = 0.006508837 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 0.89188 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039305 -0.871283 -0.895449 2 6 0 0.520716 0.438810 -0.600584 3 6 0 1.286441 1.527048 0.065981 4 6 0 2.723739 1.102047 0.405815 5 6 0 2.765931 -0.344078 0.920024 6 6 0 2.267140 -1.340540 -0.146088 7 1 0 3.361384 1.194950 -0.494296 8 1 0 3.793932 -0.607276 1.228269 9 1 0 2.065493 -2.320996 0.327841 10 6 0 -0.819422 0.371727 -0.855020 11 6 0 -1.957899 1.295967 -0.682963 12 6 0 -2.529974 0.927276 0.716852 13 6 0 -2.716686 -0.588648 0.958800 14 6 0 -1.498872 -1.473491 0.560186 15 6 0 -1.102573 -1.063547 -0.828668 16 1 0 -1.658371 2.357727 -0.714588 17 1 0 -1.844775 1.330362 1.487161 18 1 0 -2.939729 -0.754527 2.028427 19 1 0 -0.670365 -1.312358 1.276826 20 1 0 3.081599 -1.522035 -0.879227 21 1 0 2.137077 -0.431499 1.826931 22 1 0 3.150104 1.788265 1.159768 23 1 0 0.752727 1.822655 0.994520 24 1 0 -1.764030 -2.542085 0.622063 25 1 0 -3.603316 -0.935677 0.395942 26 1 0 -3.498822 1.438019 0.857300 27 1 0 -2.723854 1.155648 -1.468128 28 1 0 1.295556 2.430122 -0.576760 29 1 0 -1.600551 -1.549276 -1.655187 30 1 0 0.929706 -1.319224 -1.879028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439522 0.000000 3 C 2.595653 1.488255 0.000000 4 C 2.902523 2.511182 1.536860 0.000000 5 C 2.560298 2.822437 2.533652 1.535405 0.000000 6 C 1.513051 2.534295 3.038059 2.545450 1.542182 7 H 3.134053 2.941503 2.174762 1.106988 2.173355 8 H 3.488244 3.892678 3.491956 2.177964 1.105022 9 H 2.156657 3.296186 3.934836 3.486631 2.179335 10 C 2.236420 1.365726 2.572482 3.831065 4.064224 11 C 3.704774 2.623935 3.337672 4.810486 5.251084 12 C 4.309766 3.358712 3.917701 5.265813 5.450159 13 C 4.198285 3.737395 4.615011 5.723851 5.488207 14 C 2.987285 3.013805 4.123765 4.948502 4.426466 15 C 2.151527 2.223548 3.635790 4.566663 4.305913 16 H 4.211493 2.905797 3.157726 4.694137 5.435638 17 H 4.340736 3.278580 3.444263 4.700293 4.938017 18 H 4.939169 4.506709 5.188187 6.176941 5.826799 19 H 2.799339 2.830182 3.654785 4.255344 3.587897 20 H 2.143527 3.237388 3.662365 2.943672 2.173599 21 H 2.968142 3.043499 2.767748 2.171521 1.107059 22 H 3.968952 3.439992 2.176659 1.105046 2.179897 23 H 3.303243 2.124432 1.111044 2.179619 2.958594 24 H 3.599043 3.949768 5.115901 5.785027 5.043864 25 H 4.819312 4.459812 5.484853 6.647108 6.418097 26 H 5.385128 4.390960 4.851068 6.247959 6.513597 27 H 4.312514 3.434199 4.309744 5.761146 6.171725 28 H 3.326635 2.136882 1.108487 2.183791 3.478297 29 H 2.829438 3.092644 4.556414 5.475101 5.210603 30 H 1.086320 2.211871 3.465773 3.781748 3.486735 6 7 8 9 10 6 C 0.000000 7 H 2.783402 0.000000 8 H 2.181198 2.530286 0.000000 9 H 1.107504 3.836290 2.595209 0.000000 10 C 3.600181 4.276325 5.155732 4.119788 0.000000 11 C 5.009028 5.323586 6.352849 5.503801 1.476467 12 C 5.375868 6.020517 6.527494 5.641003 2.388599 13 C 5.159907 6.498896 6.516219 5.125269 2.794974 14 C 3.833972 5.643988 5.404668 3.671096 2.422662 15 C 3.449291 5.013933 5.330566 3.599352 1.463175 16 H 5.423100 5.157375 6.503348 6.069949 2.160499 17 H 5.168081 5.572127 5.967954 5.474179 2.730593 18 H 5.673042 7.061771 6.782634 5.513444 3.752121 19 H 3.264110 5.067392 4.519894 3.066406 2.720869 20 H 1.110755 2.758344 2.405357 1.768565 4.336460 21 H 2.176253 3.087451 1.770441 2.413006 4.071721 22 H 3.503471 1.769912 2.481496 4.330648 4.671519 23 H 3.687850 3.068498 3.899760 4.397461 2.828010 24 H 4.275991 6.440618 5.916241 3.847167 3.400641 25 H 5.909312 7.337516 7.451167 5.836022 3.320283 26 H 6.478696 6.996308 7.583213 6.735884 3.353835 27 H 5.734873 6.162792 7.270487 6.184691 2.148789 28 H 3.917569 2.408339 4.327332 4.897370 2.964380 29 H 4.156920 5.787853 6.188871 4.238848 2.222765 30 H 2.189125 3.761863 4.285552 2.676534 2.639574 11 12 13 14 15 11 C 0.000000 12 C 1.556497 0.000000 13 C 2.612072 1.546424 0.000000 14 C 3.070183 2.617518 1.557213 0.000000 15 C 2.513984 2.896460 2.454778 1.501340 0.000000 16 H 1.103654 2.203385 3.549844 4.040882 3.468003 17 H 2.173342 1.106955 2.173015 2.973302 3.412437 18 H 3.538382 2.171771 1.105153 2.179153 3.410810 19 H 3.507403 2.964401 2.193702 1.107231 2.163751 20 H 5.777213 6.327428 6.153834 4.801560 4.209521 21 H 5.104168 4.985971 4.933292 3.988799 4.236393 22 H 5.452496 5.762010 6.333193 5.710651 5.492902 23 H 3.230919 3.413931 4.225221 4.015336 3.885398 24 H 4.058488 3.554170 2.199287 1.102738 2.174448 25 H 2.975175 2.173854 1.106052 2.178281 2.787425 26 H 2.183354 1.104197 2.174723 3.544711 3.852575 27 H 1.105831 2.205421 2.988746 3.539352 2.821752 28 H 3.447108 4.308904 5.250620 4.933525 4.245021 29 H 3.027924 3.552986 3.000249 2.219000 1.080300 30 H 4.075298 4.873883 4.677946 3.445511 2.301908 16 17 18 19 20 16 H 0.000000 17 H 2.436786 0.000000 18 H 4.341905 2.416331 0.000000 19 H 4.290852 2.899560 2.454809 0.000000 20 H 6.127559 6.164829 6.730520 4.332409 0.000000 21 H 5.352058 4.367464 5.091061 2.993369 3.066706 22 H 5.192199 5.026498 6.656307 4.921742 3.888481 23 H 3.003455 2.689250 4.620072 3.454445 4.485703 24 H 5.079957 3.968723 2.560369 1.771171 5.174407 25 H 3.982788 3.068901 1.771488 3.085458 6.830664 26 H 2.589200 1.773185 2.547819 3.967461 7.421549 27 H 1.774281 3.088209 3.990146 4.224055 6.420286 28 H 2.958026 3.915472 5.904797 4.615927 4.347526 29 H 4.019048 4.269228 3.999254 3.085138 4.746091 30 H 4.644785 5.103849 5.528074 3.538317 2.381466 21 22 23 24 25 21 H 0.000000 22 H 2.529561 0.000000 23 H 2.773183 2.403312 0.000000 24 H 4.596185 6.571892 5.052103 0.000000 25 H 5.937511 7.322020 5.190550 2.452479 0.000000 26 H 6.016531 6.665012 4.271118 4.348112 2.420373 27 H 6.083181 6.466021 4.312325 4.354698 2.936299 28 H 3.830765 2.620470 1.769915 5.959957 6.022765 29 H 5.229191 6.452277 4.891706 2.489632 2.931673 30 H 3.997491 4.880670 4.261455 3.873894 5.086343 26 27 28 29 30 26 H 0.000000 27 H 2.467373 0.000000 28 H 5.101652 4.309811 0.000000 29 H 4.340503 2.934862 5.038457 0.000000 30 H 5.890818 4.431966 3.985893 2.550534 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025655 0.6756142 0.5939235 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5047243168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000326 0.000046 -0.000171 Rot= 1.000000 -0.000064 0.000037 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818157560922E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.56D-03 Max=7.26D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.18D-04 Max=6.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.05D-05 Max=1.60D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.78D-05 Max=2.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.28D-07 Max=1.52D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.46D-07 Max=1.59D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=2.08D-08 Max=2.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.49D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016086130 -0.007406887 -0.000758037 2 6 -0.002592187 0.008002353 -0.001897549 3 6 0.001590394 0.002704674 -0.002076012 4 6 -0.000042728 -0.000902035 -0.001069809 5 6 -0.003199175 -0.000981964 -0.001495306 6 6 -0.009131172 -0.002455824 0.001251278 7 1 0.000072101 -0.000135068 -0.000041443 8 1 -0.000251618 -0.000296084 -0.000340928 9 1 -0.000207018 -0.000180229 0.000267159 10 6 0.001912133 0.005432140 0.002240046 11 6 -0.001322031 -0.000425033 0.002556033 12 6 -0.000938997 -0.000030258 0.000854405 13 6 -0.000132055 -0.000265834 -0.001620314 14 6 -0.000490128 0.001356377 0.000458587 15 6 0.026577257 -0.005624256 0.003314120 16 1 -0.000325403 0.000051273 0.000101572 17 1 -0.000082877 -0.000053440 0.000116481 18 1 -0.000184898 -0.000082133 -0.000157509 19 1 -0.000343282 -0.000140908 0.000501753 20 1 -0.000980340 0.000078363 -0.000192358 21 1 -0.000070915 0.000084483 0.000025296 22 1 0.000052618 -0.000154912 -0.000037241 23 1 0.000131111 0.000129327 -0.000100036 24 1 -0.000157234 0.000117184 -0.000156530 25 1 0.000046892 0.000008365 -0.000254096 26 1 -0.000093893 -0.000044501 0.000170673 27 1 0.000066101 -0.000235410 0.000071665 28 1 0.000343310 0.000405205 0.000077392 29 1 0.003752357 -0.001213233 -0.000189672 30 1 0.002087807 0.002258263 -0.001619620 ------------------------------------------------------------------- Cartesian Forces: Max 0.026577257 RMS 0.003860954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001027 at pt 18 Maximum DWI gradient std dev = 0.005149433 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.07026 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028508 -0.876136 -0.895819 2 6 0 0.519042 0.444136 -0.601839 3 6 0 1.287518 1.528870 0.064600 4 6 0 2.723718 1.101446 0.405101 5 6 0 2.763778 -0.344741 0.919013 6 6 0 2.261019 -1.342173 -0.145256 7 1 0 3.361966 1.193871 -0.494625 8 1 0 3.791922 -0.609650 1.225539 9 1 0 2.063779 -2.322439 0.329950 10 6 0 -0.818175 0.375292 -0.853556 11 6 0 -1.958794 1.295681 -0.681285 12 6 0 -2.530598 0.927253 0.717429 13 6 0 -2.716753 -0.588832 0.957695 14 6 0 -1.499142 -1.472617 0.560462 15 6 0 -1.084776 -1.067224 -0.826412 16 1 0 -1.660915 2.358110 -0.713795 17 1 0 -1.845433 1.329937 1.488088 18 1 0 -2.941151 -0.755218 2.027149 19 1 0 -0.673065 -1.313550 1.280858 20 1 0 3.073771 -1.521411 -0.880800 21 1 0 2.136502 -0.430830 1.827132 22 1 0 3.150539 1.787021 1.159479 23 1 0 0.753764 1.823704 0.993715 24 1 0 -1.765285 -2.541182 0.620714 25 1 0 -3.602924 -0.935613 0.393912 26 1 0 -3.499567 1.437663 0.858654 27 1 0 -2.723402 1.153825 -1.467545 28 1 0 1.298292 2.433356 -0.576161 29 1 0 -1.571097 -1.558853 -1.656710 30 1 0 0.945870 -1.302001 -1.892548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445371 0.000000 3 C 2.602603 1.487058 0.000000 4 C 2.911522 2.511291 1.536654 0.000000 5 C 2.566547 2.823855 2.533730 1.535307 0.000000 6 C 1.516450 2.536504 3.038854 2.547206 1.542825 7 H 3.144982 2.942077 2.174464 1.106983 2.173368 8 H 3.493942 3.893779 3.491860 2.177620 1.105085 9 H 2.160114 3.302784 3.937712 3.487716 2.179057 10 C 2.231165 1.362443 2.570544 3.828385 4.060892 11 C 3.699566 2.621281 3.339051 4.810809 5.249250 12 C 4.303721 3.357704 3.919967 5.266472 5.448764 13 C 4.188680 3.737585 4.616976 5.723734 5.486101 14 C 2.977508 3.016281 4.125563 4.947978 4.424155 15 C 2.123041 2.215147 3.627862 4.552404 4.287174 16 H 4.210282 2.903109 3.160189 4.696397 5.435934 17 H 4.336970 3.277679 3.446923 4.701299 4.936925 18 H 4.931182 4.508100 5.191367 6.178105 5.826034 19 H 2.797250 2.838156 3.660945 4.258790 3.589069 20 H 2.144693 3.235404 3.659057 2.942017 2.172551 21 H 2.973283 3.046578 2.769065 2.171374 1.107053 22 H 3.977395 3.439528 2.176293 1.105113 2.179866 23 H 3.306805 2.122285 1.111340 2.179184 2.957683 24 H 3.588528 3.952836 5.118026 5.785013 5.042396 25 H 4.808025 4.459353 5.486214 6.646513 6.415587 26 H 5.379154 4.389687 4.853351 6.248842 6.512303 27 H 4.304002 3.430240 4.309942 5.760266 6.168509 28 H 3.335820 2.136559 1.108506 2.183735 3.478652 29 H 2.793385 3.081136 4.546275 5.456527 5.186479 30 H 1.087041 2.212941 3.458465 3.770477 3.482243 6 7 8 9 10 6 C 0.000000 7 H 2.786694 0.000000 8 H 2.181589 2.529134 0.000000 9 H 1.107089 3.837923 2.592721 0.000000 10 C 3.596223 4.274633 5.152256 4.121178 0.000000 11 C 5.005240 5.325007 6.351141 5.504043 1.475739 12 C 5.371603 6.021833 6.526447 5.640828 2.388524 13 C 5.153858 6.499084 6.514217 5.123764 2.795490 14 C 3.828037 5.643912 5.402073 3.670114 2.424444 15 C 3.425481 4.999615 5.310561 3.581360 1.467197 16 H 5.421891 5.160700 6.504002 6.072092 2.159007 17 H 5.164392 5.573749 5.967471 5.473855 2.729451 18 H 5.668019 7.063114 6.782185 5.512349 3.752804 19 H 3.262433 5.071585 4.520469 3.067963 2.725614 20 H 1.110728 2.757707 2.404935 1.768515 4.329604 21 H 2.176319 3.087389 1.770397 2.413509 4.070140 22 H 3.505059 1.769913 2.481888 4.330916 4.668617 23 H 3.686713 3.068316 3.899405 4.398548 2.825120 24 H 4.270300 6.440754 5.914320 3.846313 3.402398 25 H 5.902696 7.337158 7.448597 5.834287 3.321065 26 H 6.474541 6.997959 7.582341 6.735630 3.354125 27 H 5.729128 6.162782 7.267186 6.183244 2.147786 28 H 3.920095 2.408677 4.327147 4.901489 2.965132 29 H 4.125113 5.767412 6.162005 4.212149 2.225503 30 H 2.187295 3.744474 4.278063 2.688961 2.646635 11 12 13 14 15 11 C 0.000000 12 C 1.555346 0.000000 13 C 2.610009 1.546251 0.000000 14 C 3.068662 2.616852 1.556100 0.000000 15 C 2.523547 2.907195 2.464801 1.503150 0.000000 16 H 1.103877 2.202750 3.548682 4.040343 3.475275 17 H 2.172602 1.107032 2.173060 2.972325 3.417878 18 H 3.536499 2.171319 1.105337 2.178353 3.418521 19 H 3.508731 2.964638 2.192331 1.107554 2.161197 20 H 5.770834 6.321333 6.146539 4.794908 4.183630 21 H 5.103376 4.985745 4.933049 3.988443 4.221720 22 H 5.452991 5.762806 6.333286 5.709955 5.479815 23 H 3.231471 3.415698 4.226833 4.016095 3.879505 24 H 4.056374 3.553181 2.197844 1.102857 2.174815 25 H 2.972858 2.173664 1.106077 2.177616 2.801353 26 H 2.183014 1.104247 2.174692 3.544058 3.865892 27 H 1.105872 2.205135 2.986417 3.536923 2.833585 28 H 3.451661 4.313017 5.254228 4.937020 4.242134 29 H 3.041402 3.569019 3.014727 2.220014 1.080556 30 H 4.080709 4.885426 4.695456 3.467629 2.305492 16 17 18 19 20 16 H 0.000000 17 H 2.437104 0.000000 18 H 4.341036 2.416414 0.000000 19 H 4.293667 2.899210 2.452121 0.000000 20 H 6.123384 6.159577 6.724768 4.330675 0.000000 21 H 5.353025 4.367043 5.091934 2.995208 3.066061 22 H 5.194746 5.027589 6.657666 4.924248 3.887719 23 H 3.005304 2.691475 4.622901 3.458417 4.481745 24 H 5.078866 3.967912 2.559372 1.770824 5.168263 25 H 3.980832 3.068992 1.771426 3.084410 6.822485 26 H 2.588525 1.773118 2.546750 3.966931 7.415564 27 H 1.774069 3.088302 3.988075 4.224398 6.411581 28 H 2.963361 3.919396 5.909069 4.623210 4.345724 29 H 4.029858 4.279032 4.011694 3.081549 4.709377 30 H 4.645558 5.113431 5.547246 3.562526 2.366376 21 22 23 24 25 21 H 0.000000 22 H 2.528418 0.000000 23 H 2.772990 2.402780 0.000000 24 H 4.597061 6.571829 5.053411 0.000000 25 H 5.937165 7.321754 5.191755 2.450756 0.000000 26 H 6.016185 6.666067 4.272948 4.346902 2.420559 27 H 6.081504 6.465707 4.312449 4.351080 2.933314 28 H 3.831706 2.619354 1.769943 5.963559 6.026019 29 H 5.211130 6.435809 4.885838 2.487839 2.953269 30 H 4.001570 4.870061 4.258809 3.899028 5.104279 26 27 28 29 30 26 H 0.000000 27 H 2.468642 0.000000 28 H 5.105834 4.313442 0.000000 29 H 4.361783 2.953339 5.033756 0.000000 30 H 5.902269 4.435682 3.976175 2.541007 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7009285 0.6767819 0.5945290 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5536846813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000314 0.000047 -0.000155 Rot= 1.000000 -0.000063 0.000036 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.795601677192E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.55D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.24D-03 Max=2.73D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.05D-04 Max=6.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.67D-05 Max=1.59D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.74D-05 Max=2.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.31D-06 Max=5.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.56D-07 Max=1.35D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.31D-07 Max=1.59D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.89D-08 Max=2.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018674001 -0.008180891 -0.000691934 2 6 -0.002536700 0.009019268 -0.002118219 3 6 0.001868948 0.003161776 -0.002365712 4 6 -0.000026317 -0.001034434 -0.001228966 5 6 -0.003731731 -0.001151350 -0.001754773 6 6 -0.010557905 -0.002799466 0.001393887 7 1 0.000085222 -0.000156750 -0.000047389 8 1 -0.000294413 -0.000345706 -0.000397908 9 1 -0.000259315 -0.000202784 0.000297633 10 6 0.001871506 0.005889953 0.002415398 11 6 -0.001547816 -0.000495600 0.002823305 12 6 -0.001070530 -0.000050636 0.001006978 13 6 -0.000081136 -0.000318475 -0.001944566 14 6 -0.000328797 0.001434997 0.000394930 15 6 0.030634242 -0.006115269 0.003904378 16 1 -0.000364112 0.000053512 0.000112858 17 1 -0.000095017 -0.000061275 0.000134435 18 1 -0.000198449 -0.000105620 -0.000188430 19 1 -0.000393444 -0.000181958 0.000580226 20 1 -0.001138181 0.000089084 -0.000224754 21 1 -0.000083288 0.000096325 0.000027185 22 1 0.000064523 -0.000181750 -0.000041131 23 1 0.000150967 0.000155432 -0.000116491 24 1 -0.000182286 0.000131579 -0.000208122 25 1 0.000058215 0.000008832 -0.000295372 26 1 -0.000106857 -0.000051579 0.000194002 27 1 0.000056188 -0.000258858 0.000087028 28 1 0.000397061 0.000465355 0.000085114 29 1 0.004204065 -0.001327543 -0.000156090 30 1 0.002279360 0.002513832 -0.001677501 ------------------------------------------------------------------- Cartesian Forces: Max 0.030634242 RMS 0.004423541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001181 at pt 28 Maximum DWI gradient std dev = 0.004179002 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.24864 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017504 -0.880824 -0.896103 2 6 0 0.517626 0.449403 -0.603067 3 6 0 1.288632 1.530745 0.063216 4 6 0 2.723711 1.100837 0.404378 5 6 0 2.761564 -0.345427 0.917969 6 6 0 2.254787 -1.343809 -0.144443 7 1 0 3.362573 1.192765 -0.494959 8 1 0 3.789845 -0.612097 1.222732 9 1 0 2.061862 -2.323857 0.332008 10 6 0 -0.817118 0.378677 -0.852173 11 6 0 -1.959716 1.295385 -0.679660 12 6 0 -2.531225 0.927218 0.718028 13 6 0 -2.716778 -0.589026 0.956523 14 6 0 -1.499260 -1.471806 0.560664 15 6 0 -1.066755 -1.070728 -0.824078 16 1 0 -1.663425 2.358458 -0.713024 17 1 0 -1.846098 1.329507 1.489029 18 1 0 -2.942493 -0.756003 2.025797 19 1 0 -0.675789 -1.314894 1.284969 20 1 0 3.065769 -1.520808 -0.882404 21 1 0 2.135904 -0.430159 1.827319 22 1 0 3.151012 1.785732 1.159198 23 1 0 0.754821 1.824822 0.992890 24 1 0 -1.766556 -2.540288 0.619148 25 1 0 -3.602488 -0.935558 0.391821 26 1 0 -3.500312 1.437298 0.860006 27 1 0 -2.723085 1.152055 -1.466920 28 1 0 1.301077 2.436614 -0.575590 29 1 0 -1.542113 -1.568014 -1.657748 30 1 0 0.961303 -1.285118 -1.904606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450949 0.000000 3 C 2.609496 1.485828 0.000000 4 C 2.920510 2.511200 1.536446 0.000000 5 C 2.572791 2.824989 2.533802 1.535216 0.000000 6 C 1.519939 2.538439 3.039678 2.548998 1.543474 7 H 3.155952 2.942448 2.174171 1.106978 2.173387 8 H 3.499650 3.894579 3.491750 2.177266 1.105149 9 H 2.163628 3.309079 3.940570 3.488812 2.178788 10 C 2.225783 1.359631 2.568925 3.825952 4.057671 11 C 3.694127 2.618926 3.340512 4.811183 5.247396 12 C 4.297431 3.356947 3.922287 5.267151 5.447313 13 C 4.178783 3.737917 4.618953 5.723585 5.483890 14 C 2.967412 3.018798 4.127361 4.947364 4.421653 15 C 2.094131 2.206786 3.619779 4.537889 4.268116 16 H 4.208783 2.900615 3.162641 4.698634 5.436144 17 H 4.332971 3.276987 3.449633 4.702331 4.935794 18 H 4.922871 4.509585 5.194551 6.179218 5.825129 19 H 2.795127 2.846342 3.667327 4.262370 3.590257 20 H 2.145962 3.233078 3.655733 2.940380 2.171498 21 H 2.978414 3.049464 2.770393 2.171227 1.107044 22 H 3.985804 3.438906 2.175926 1.105178 2.179839 23 H 3.310259 2.120169 1.111634 2.178768 2.956790 24 H 3.577820 3.955951 5.120209 5.785017 5.040890 25 H 4.796465 4.459065 5.487594 6.645891 6.412975 26 H 5.372920 4.388661 4.855676 6.249742 6.510957 27 H 4.295397 3.426685 4.310289 5.759511 6.165349 28 H 3.344927 2.136249 1.108524 2.183695 3.479007 29 H 2.757530 3.069991 4.536203 5.438050 5.162429 30 H 1.087975 2.213463 3.450877 3.759026 3.477196 6 7 8 9 10 6 C 0.000000 7 H 2.790029 0.000000 8 H 2.181966 2.527954 0.000000 9 H 1.106670 3.839577 2.590257 0.000000 10 C 3.592275 4.273190 5.148880 4.122439 0.000000 11 C 5.001383 5.326481 6.349412 5.504132 1.475007 12 C 5.367246 6.023181 6.525346 5.640474 2.388429 13 C 5.147648 6.499237 6.512107 5.122017 2.795807 14 C 3.821835 5.643730 5.399265 3.668769 2.426048 15 C 3.401340 4.985044 5.290211 3.563020 1.471014 16 H 5.420558 5.164015 6.504576 6.074038 2.157576 17 H 5.160631 5.575406 5.966958 5.473383 2.728389 18 H 5.662789 7.064401 6.781593 5.510958 3.753322 19 H 3.260725 5.075909 4.521026 3.069344 2.730481 20 H 1.110678 2.757115 2.404504 1.768477 4.322703 21 H 2.176405 3.087325 1.770352 2.414028 4.068689 22 H 3.506669 1.769915 2.482283 4.331190 4.665990 23 H 3.685600 3.068152 3.899073 4.399620 2.822514 24 H 4.264484 6.440875 5.912345 3.845267 3.403905 25 H 5.895924 7.336771 7.445913 5.832308 3.321599 26 H 6.470289 6.999637 7.581423 6.735195 3.354365 27 H 5.723416 6.162921 7.263933 6.181733 2.146797 28 H 3.922633 2.409030 4.326958 4.905569 2.966202 29 H 4.093508 5.747166 6.135203 4.185578 2.228043 30 H 2.185113 3.727346 4.270111 2.700491 2.653038 11 12 13 14 15 11 C 0.000000 12 C 1.554252 0.000000 13 C 2.607919 1.546061 0.000000 14 C 3.067208 2.616301 1.555106 0.000000 15 C 2.533126 2.917971 2.474904 1.505136 0.000000 16 H 1.104095 2.202144 3.547478 4.039821 3.482480 17 H 2.171931 1.107104 2.173112 2.971450 3.423299 18 H 3.534620 2.170860 1.105521 2.177593 3.426257 19 H 3.510240 2.964984 2.190981 1.107856 2.158831 20 H 5.764333 6.315105 6.139032 4.787936 4.157369 21 H 5.102602 4.985489 4.932753 3.987965 4.206811 22 H 5.453565 5.763636 6.333365 5.709188 5.466471 23 H 3.232095 3.417506 4.228473 4.016896 3.873464 24 H 4.054207 3.552195 2.196399 1.102960 2.175368 25 H 2.970501 2.173464 1.106099 2.177071 2.815426 26 H 2.182693 1.104296 2.174679 3.543543 3.879244 27 H 1.105918 2.204849 2.984037 3.534613 2.845600 28 H 3.456299 4.317206 5.257853 4.940517 4.239083 29 H 3.054521 3.584527 3.028641 2.220910 1.080862 30 H 4.085565 4.895957 4.711569 3.488091 2.307926 16 17 18 19 20 16 H 0.000000 17 H 2.437447 0.000000 18 H 4.340164 2.416517 0.000000 19 H 4.296617 2.898986 2.449313 0.000000 20 H 6.119041 6.154220 6.718763 4.328875 0.000000 21 H 5.353936 4.366601 5.092710 2.997085 3.065414 22 H 5.197310 5.028721 6.658995 4.926875 3.886979 23 H 3.007129 2.693747 4.625764 3.462624 4.477772 24 H 5.077699 3.967157 2.558352 1.770503 5.161914 25 H 3.978843 3.069087 1.771359 3.083372 6.814089 26 H 2.587878 1.773052 2.545741 3.966495 7.409440 27 H 1.773879 3.088403 3.985963 4.224944 6.402865 28 H 2.968715 3.923397 5.913367 4.630711 4.343899 29 H 4.040347 4.288385 4.023547 3.078014 4.672896 30 H 4.645936 5.121966 5.564859 3.585296 2.351430 21 22 23 24 25 21 H 0.000000 22 H 2.527252 0.000000 23 H 2.772832 2.402273 0.000000 24 H 4.597991 6.571801 5.054820 0.000000 25 H 5.936770 7.321478 5.192988 2.448976 0.000000 26 H 6.015815 6.667161 4.274809 4.345700 2.420760 27 H 6.079901 6.465528 4.312669 4.347416 2.930255 28 H 3.832661 2.618281 1.769976 5.967187 6.029293 29 H 5.193093 6.419362 4.879869 2.485950 2.974202 30 H 4.004736 4.859201 4.255567 3.922499 5.120934 26 27 28 29 30 26 H 0.000000 27 H 2.469824 0.000000 28 H 5.110079 4.317226 0.000000 29 H 4.382411 2.971512 5.029099 0.000000 30 H 5.912752 4.439155 3.966487 2.531415 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993791 0.6779700 0.5951425 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6081084719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000298 0.000044 -0.000139 Rot= 1.000000 -0.000061 0.000035 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770354122826E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.53D-03 Max=6.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.88D-04 Max=6.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.15D-05 Max=1.57D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.67D-05 Max=2.27D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.07D-06 Max=5.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.83D-07 Max=1.19D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.19D-07 Max=1.56D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.71D-08 Max=2.12D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=1.61D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020930204 -0.008660112 -0.000558215 2 6 -0.002352262 0.009836047 -0.002288167 3 6 0.002138976 0.003592412 -0.002610039 4 6 0.000001361 -0.001160638 -0.001377566 5 6 -0.004246109 -0.001322099 -0.002004002 6 6 -0.011882219 -0.003088696 0.001503301 7 1 0.000098150 -0.000178079 -0.000053200 8 1 -0.000336498 -0.000394398 -0.000451935 9 1 -0.000323619 -0.000220293 0.000320564 10 6 0.001754012 0.006170584 0.002522927 11 6 -0.001762817 -0.000571987 0.003009691 12 6 -0.001186754 -0.000080670 0.001152708 13 6 -0.000002763 -0.000377005 -0.002283313 14 6 -0.000045136 0.001464007 0.000301188 15 6 0.034192793 -0.006424550 0.004462776 16 1 -0.000396786 0.000052900 0.000120592 17 1 -0.000106025 -0.000068930 0.000150705 18 1 -0.000206587 -0.000133135 -0.000221222 19 1 -0.000438100 -0.000225159 0.000655630 20 1 -0.001284536 0.000091928 -0.000253179 21 1 -0.000096341 0.000106934 0.000027988 22 1 0.000078291 -0.000208816 -0.000044411 23 1 0.000170783 0.000184431 -0.000131966 24 1 -0.000201679 0.000143729 -0.000266563 25 1 0.000072680 0.000007770 -0.000337824 26 1 -0.000118247 -0.000058773 0.000214106 27 1 0.000039425 -0.000278330 0.000102598 28 1 0.000446290 0.000516847 0.000088255 29 1 0.004551131 -0.001402419 -0.000102931 30 1 0.002372791 0.002686499 -0.001648494 ------------------------------------------------------------------- Cartesian Forces: Max 0.034192793 RMS 0.004908814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001236 at pt 28 Maximum DWI gradient std dev = 0.003442050 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.42701 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006327 -0.885308 -0.896286 2 6 0 0.516450 0.454612 -0.604270 3 6 0 1.289791 1.532681 0.061831 4 6 0 2.723722 1.100214 0.403640 5 6 0 2.759271 -0.346145 0.916886 6 6 0 2.248409 -1.345447 -0.143648 7 1 0 3.363208 1.191620 -0.495300 8 1 0 3.787682 -0.614639 1.219834 9 1 0 2.059675 -2.325248 0.334017 10 6 0 -0.816226 0.381888 -0.850862 11 6 0 -1.960669 1.295072 -0.678090 12 6 0 -2.531857 0.927167 0.718650 13 6 0 -2.716753 -0.589237 0.955269 14 6 0 -1.499194 -1.471057 0.560795 15 6 0 -1.048508 -1.074063 -0.821659 16 1 0 -1.665915 2.358767 -0.712279 17 1 0 -1.846772 1.329066 1.489988 18 1 0 -2.943762 -0.756904 2.024349 19 1 0 -0.678543 -1.316395 1.289194 20 1 0 3.057560 -1.520261 -0.884036 21 1 0 2.135273 -0.429481 1.827494 22 1 0 3.151536 1.784382 1.158920 23 1 0 0.755914 1.826034 0.992042 24 1 0 -1.767822 -2.539400 0.617336 25 1 0 -3.601989 -0.935519 0.389636 26 1 0 -3.501062 1.436917 0.861362 27 1 0 -2.722911 1.150317 -1.466252 28 1 0 1.303923 2.439895 -0.575059 29 1 0 -1.513666 -1.576760 -1.658304 30 1 0 0.975797 -1.268748 -1.915193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456241 0.000000 3 C 2.616297 1.484580 0.000000 4 C 2.929429 2.510923 1.536236 0.000000 5 C 2.578973 2.825840 2.533866 1.535136 0.000000 6 C 1.523470 2.540092 3.040525 2.550825 1.544123 7 H 3.166908 2.942632 2.173885 1.106974 2.173414 8 H 3.505305 3.895075 3.491621 2.176903 1.105213 9 H 2.167167 3.315048 3.943402 3.489928 2.178536 10 C 2.220259 1.357249 2.567613 3.823742 4.054522 11 C 3.688459 2.616857 3.342069 4.811614 5.245510 12 C 4.290901 3.356427 3.924672 5.267854 5.445792 13 C 4.168601 3.738366 4.620947 5.723400 5.481551 14 C 2.956995 3.021324 4.129146 4.946631 4.418909 15 C 2.064835 2.198454 3.611552 4.523114 4.248716 16 H 4.206989 2.898308 3.165100 4.700866 5.436267 17 H 4.328733 3.276493 3.452408 4.703397 4.934613 18 H 4.914245 4.511151 5.197754 6.180289 5.824070 19 H 2.793017 2.854765 3.673961 4.266101 3.591457 20 H 2.147295 3.230423 3.652414 2.938784 2.170448 21 H 2.983501 3.052160 2.771730 2.171082 1.107034 22 H 3.994125 3.438139 2.175558 1.105241 2.179816 23 H 3.313588 2.118102 1.111923 2.178371 2.955918 24 H 3.566927 3.959082 5.122443 5.785017 5.039312 25 H 4.784631 4.458908 5.488987 6.645226 6.410225 26 H 5.366434 4.387870 4.858054 6.250665 6.509544 27 H 4.286706 3.423519 4.310802 5.758891 6.162229 28 H 3.353912 2.135957 1.108542 2.183672 3.479361 29 H 2.721974 3.059221 4.526241 5.419711 5.138483 30 H 1.089096 2.213479 3.443140 3.747561 3.471692 6 7 8 9 10 6 C 0.000000 7 H 2.793410 0.000000 8 H 2.182321 2.526744 0.000000 9 H 1.106252 3.841266 2.587830 0.000000 10 C 3.588291 4.271974 5.145564 4.123509 0.000000 11 C 4.997430 5.328018 6.347649 5.504020 1.474280 12 C 5.362768 6.024566 6.524180 5.639886 2.388323 13 C 5.141236 6.499347 6.509863 5.119956 2.795924 14 C 3.815305 5.643415 5.396188 3.666963 2.427473 15 C 3.376835 4.970218 5.269488 3.544270 1.474653 16 H 5.419084 5.167339 6.505069 6.075751 2.156206 17 H 5.156772 5.577110 5.966410 5.472715 2.727407 18 H 5.657318 7.065639 6.780843 5.509202 3.753678 19 H 3.258977 5.080385 4.521553 3.070503 2.735500 20 H 1.110612 2.756598 2.404059 1.768454 4.315727 21 H 2.176510 3.087258 1.770308 2.414565 4.067341 22 H 3.508297 1.769920 2.482679 4.331476 4.663620 23 H 3.684512 3.068004 3.898768 4.400674 2.820191 24 H 4.258490 6.440957 5.910273 3.843938 3.405153 25 H 5.888939 7.336334 7.443080 5.829998 3.321878 26 H 6.465912 7.001350 7.580447 6.734521 3.354570 27 H 5.717705 6.163221 7.260713 6.180101 2.145841 28 H 3.925172 2.409399 4.326763 4.909599 2.967573 29 H 4.062130 5.727164 6.108490 4.159128 2.230401 30 H 2.182612 3.710692 4.261802 2.711075 2.658712 11 12 13 14 15 11 C 0.000000 12 C 1.553220 0.000000 13 C 2.605790 1.545851 0.000000 14 C 3.065822 2.615873 1.554241 0.000000 15 C 2.542725 2.928788 2.485069 1.507282 0.000000 16 H 1.104308 2.201565 3.546223 4.039315 3.489624 17 H 2.171334 1.107170 2.173172 2.970673 3.428698 18 H 3.532741 2.170395 1.105703 2.176875 3.433998 19 H 3.511952 2.965445 2.189649 1.108131 2.156687 20 H 5.757703 6.308732 6.131276 4.780582 4.130712 21 H 5.101840 4.985191 4.932388 3.987325 4.191654 22 H 5.454234 5.764513 6.333431 5.708321 5.452868 23 H 3.232814 3.419378 4.230166 4.017748 3.867301 24 H 4.051974 3.551212 2.194950 1.103047 2.176081 25 H 2.968081 2.173254 1.106118 2.176659 2.829610 26 H 2.182394 1.104342 2.174686 3.543181 3.892634 27 H 1.105969 2.204562 2.981585 3.532422 2.857795 28 H 3.461040 4.321486 5.261499 4.944004 4.235876 29 H 3.067254 3.599483 3.041938 2.221662 1.081227 30 H 4.089795 4.905386 4.726120 3.506712 2.309011 16 17 18 19 20 16 H 0.000000 17 H 2.437822 0.000000 18 H 4.339289 2.416650 0.000000 19 H 4.299722 2.898886 2.446365 0.000000 20 H 6.114538 6.148750 6.712473 4.327004 0.000000 21 H 5.354792 4.366129 5.093384 2.998991 3.064769 22 H 5.199917 5.029911 6.660312 4.929634 3.886279 23 H 3.008948 2.696091 4.628697 3.467107 4.473806 24 H 5.076445 3.966457 2.557306 1.770215 5.155296 25 H 3.976797 3.069187 1.771286 3.082338 6.805422 26 H 2.587260 1.772986 2.544794 3.966154 7.403165 27 H 1.773716 3.088516 3.983788 4.225706 6.394124 28 H 2.974114 3.927498 5.917709 4.638461 4.342067 29 H 4.050495 4.297270 4.034759 3.074568 4.636679 30 H 4.645913 5.129405 5.580764 3.606551 2.336725 21 22 23 24 25 21 H 0.000000 22 H 2.526058 0.000000 23 H 2.772717 2.401788 0.000000 24 H 4.598955 6.571794 5.056349 0.000000 25 H 5.936303 7.321186 5.194265 2.447132 0.000000 26 H 6.015408 6.668308 4.276720 4.344510 2.420984 27 H 6.078362 6.465500 4.313007 4.343679 2.927082 28 H 3.833630 2.617261 1.770012 5.970829 6.032581 29 H 5.175113 6.402979 4.873842 2.483910 2.994385 30 H 4.007051 4.848259 4.251828 3.944072 5.136089 26 27 28 29 30 26 H 0.000000 27 H 2.470920 0.000000 28 H 5.114406 4.321184 0.000000 29 H 4.402353 2.989332 5.024514 0.000000 30 H 5.922174 4.442282 3.956975 2.521565 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6979259 0.6791834 0.5957670 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6687735107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000277 0.000039 -0.000125 Rot= 1.000000 -0.000059 0.000034 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742888926736E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.51D-03 Max=6.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.15D-03 Max=2.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.69D-04 Max=6.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.55D-05 Max=1.52D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.59D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.81D-06 Max=4.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.12D-07 Max=1.04D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.10D-07 Max=1.49D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=1.62D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022802590 -0.008857983 -0.000355823 2 6 -0.002084432 0.010466450 -0.002410997 3 6 0.002397504 0.003992332 -0.002808626 4 6 0.000039628 -0.001281516 -0.001515342 5 6 -0.004737913 -0.001493242 -0.002239426 6 6 -0.013092525 -0.003320649 0.001582978 7 1 0.000110693 -0.000199068 -0.000058934 8 1 -0.000377582 -0.000441834 -0.000502240 9 1 -0.000399253 -0.000232946 0.000336552 10 6 0.001595481 0.006299865 0.002573605 11 6 -0.001963340 -0.000655992 0.003119686 12 6 -0.001286161 -0.000120463 0.001287455 13 6 0.000104190 -0.000443713 -0.002632406 14 6 0.000352932 0.001450407 0.000186622 15 6 0.037193494 -0.006573660 0.004980607 16 1 -0.000423798 0.000049558 0.000124602 17 1 -0.000115714 -0.000076435 0.000164997 18 1 -0.000209977 -0.000164273 -0.000255658 19 1 -0.000476340 -0.000269315 0.000726820 20 1 -0.001417650 0.000085988 -0.000277017 21 1 -0.000110181 0.000116254 0.000027719 22 1 0.000093867 -0.000236014 -0.000047181 23 1 0.000190730 0.000216341 -0.000146149 24 1 -0.000214067 0.000153588 -0.000330709 25 1 0.000090777 0.000004863 -0.000381658 26 1 -0.000128026 -0.000066376 0.000231076 27 1 0.000017354 -0.000294719 0.000117822 28 1 0.000490870 0.000559314 0.000086679 29 1 0.004790812 -0.001440592 -0.000034994 30 1 0.002371216 0.002773830 -0.001550059 ------------------------------------------------------------------- Cartesian Forces: Max 0.037193494 RMS 0.005312118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001230 at pt 28 Maximum DWI gradient std dev = 0.002862084 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.60539 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995010 -0.889559 -0.896351 2 6 0 0.515493 0.459771 -0.605449 3 6 0 1.291001 1.534685 0.060443 4 6 0 2.723753 1.099572 0.402882 5 6 0 2.756885 -0.346903 0.915757 6 6 0 2.241861 -1.347085 -0.142869 7 1 0 3.363875 1.190423 -0.495654 8 1 0 3.785418 -0.617297 1.216834 9 1 0 2.057156 -2.326613 0.335978 10 6 0 -0.815475 0.384936 -0.849618 11 6 0 -1.961657 1.294735 -0.676578 12 6 0 -2.532494 0.927099 0.719297 13 6 0 -2.716671 -0.589469 0.953921 14 6 0 -1.498917 -1.470369 0.560859 15 6 0 -1.030049 -1.077235 -0.819148 16 1 0 -1.668397 2.359031 -0.711566 17 1 0 -1.847457 1.328608 1.490966 18 1 0 -2.944963 -0.757938 2.022788 19 1 0 -0.681330 -1.318058 1.293559 20 1 0 3.049121 -1.519808 -0.885690 21 1 0 2.134598 -0.428794 1.827653 22 1 0 3.152122 1.782956 1.158645 23 1 0 0.757057 1.827365 0.991167 24 1 0 -1.769062 -2.538516 0.615255 25 1 0 -3.601406 -0.935505 0.387327 26 1 0 -3.501819 1.436515 0.862725 27 1 0 -2.722885 1.148595 -1.465538 28 1 0 1.306843 2.443197 -0.574582 29 1 0 -1.485834 -1.585092 -1.658385 30 1 0 0.989190 -1.253041 -1.924342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461250 0.000000 3 C 2.622981 1.483329 0.000000 4 C 2.938231 2.510476 1.536023 0.000000 5 C 2.585037 2.826416 2.533920 1.535066 0.000000 6 C 1.526991 2.541467 3.041393 2.552684 1.544767 7 H 3.177799 2.942650 2.173607 1.106968 2.173451 8 H 3.510848 3.895278 3.491472 2.176531 1.105278 9 H 2.170694 3.320684 3.946205 3.491070 2.178306 10 C 2.214583 1.355248 2.566588 3.821727 4.051407 11 C 3.682570 2.615052 3.343734 4.812108 5.243581 12 C 4.284139 3.356125 3.927132 5.268586 5.444190 13 C 4.158141 3.738907 4.622961 5.723173 5.479061 14 C 2.946264 3.023832 4.130909 4.945755 4.415878 15 C 2.035202 2.190150 3.603204 4.508090 4.228966 16 H 4.204904 2.896175 3.167582 4.703107 5.436302 17 H 4.324254 3.276182 3.455254 4.704502 4.933373 18 H 4.905312 4.512783 5.200991 6.181325 5.822846 19 H 2.790956 2.863442 3.680871 4.269992 3.592659 20 H 2.148651 3.227466 3.649121 2.937249 2.169406 21 H 2.988506 3.054674 2.773074 2.170939 1.107023 22 H 4.002310 3.437246 2.175192 1.105302 2.179795 23 H 3.316779 2.116093 1.112207 2.177993 2.955070 24 H 3.555855 3.962201 5.124721 5.784995 5.037625 25 H 4.772524 4.458841 5.490386 6.644503 6.407305 26 H 5.359705 4.387295 4.860495 6.251618 6.508053 27 H 4.277942 3.420720 4.311492 5.758407 6.159136 28 H 3.362743 2.135688 1.108558 2.183666 3.479711 29 H 2.686828 3.048844 4.516435 5.401561 5.114683 30 H 1.090375 2.213050 3.435386 3.736237 3.465833 6 7 8 9 10 6 C 0.000000 7 H 2.796842 0.000000 8 H 2.182648 2.525503 0.000000 9 H 1.105841 3.843003 2.585451 0.000000 10 C 3.584229 4.270957 5.142267 4.124336 0.000000 11 C 4.993357 5.329625 6.345844 5.503661 1.473570 12 C 5.358144 6.025995 6.522937 5.639013 2.388218 13 C 5.134585 6.499409 6.507461 5.117514 2.795847 14 C 3.808392 5.642941 5.392794 3.664612 2.428723 15 C 3.351950 4.955148 5.248379 3.525067 1.478146 16 H 5.417456 5.170689 6.505486 6.077199 2.154897 17 H 5.152793 5.578865 5.965817 5.471804 2.726506 18 H 5.651576 7.066831 6.779924 5.507020 3.753878 19 H 3.257179 5.085022 4.522034 3.071393 2.740693 20 H 1.110534 2.756184 2.403594 1.768446 4.308649 21 H 2.176631 3.087190 1.770265 2.415121 4.066064 22 H 3.509939 1.769926 2.483075 4.331777 4.661481 23 H 3.683451 3.067871 3.898495 4.401711 2.818146 24 H 4.252265 6.440974 5.908064 3.842245 3.406135 25 H 5.881690 7.335828 7.440061 5.827276 3.321898 26 H 6.461385 7.003107 7.579403 6.733557 3.354754 27 H 5.711967 6.163689 7.257512 6.178294 2.144934 28 H 3.927706 2.409783 4.326560 4.913570 2.969228 29 H 4.031023 5.707460 6.081908 4.132810 2.232598 30 H 2.179833 3.694698 4.253239 2.720690 2.663610 11 12 13 14 15 11 C 0.000000 12 C 1.552249 0.000000 13 C 2.603612 1.545622 0.000000 14 C 3.064503 2.615575 1.553514 0.000000 15 C 2.552344 2.939644 2.495272 1.509573 0.000000 16 H 1.104514 2.201014 3.544908 4.038823 3.496711 17 H 2.170815 1.107230 2.173239 2.969992 3.434074 18 H 3.530855 2.169924 1.105882 2.176199 3.441721 19 H 3.513882 2.966027 2.188334 1.108375 2.154793 20 H 5.750937 6.302203 6.123239 4.772798 4.103648 21 H 5.101082 4.984842 4.931940 3.986487 4.176246 22 H 5.455011 5.765447 6.333486 5.707332 5.439018 23 H 3.233648 3.421336 4.231933 4.018661 3.861048 24 H 4.049659 3.550231 2.193500 1.103121 2.176923 25 H 2.965576 2.173032 1.106132 2.176386 2.843861 26 H 2.182122 1.104385 2.174714 3.542980 3.906057 27 H 1.106021 2.204272 2.979041 3.530347 2.870162 28 H 3.465899 4.325873 5.265172 4.947475 4.232531 29 H 3.079570 3.613858 3.054565 2.222246 1.081655 30 H 4.093357 4.913664 4.739001 3.523370 2.308612 16 17 18 19 20 16 H 0.000000 17 H 2.438233 0.000000 18 H 4.338411 2.416822 0.000000 19 H 4.303001 2.898908 2.443265 0.000000 20 H 6.109884 6.143163 6.705874 4.325055 0.000000 21 H 5.355593 4.365614 5.093953 3.000917 3.064130 22 H 5.202591 5.031169 6.661632 4.932530 3.885635 23 H 3.010780 2.698528 4.631737 3.471900 4.469867 24 H 5.075091 3.965812 2.556238 1.769964 5.148349 25 H 3.974677 3.069294 1.771209 3.081306 6.796433 26 H 2.586670 1.772919 2.543906 3.965910 7.396730 27 H 1.773577 3.088640 3.981533 4.226694 6.385346 28 H 2.979580 3.931717 5.922115 4.646485 4.340245 29 H 4.060283 4.305674 4.045278 3.071239 4.600776 30 H 4.645499 5.135738 5.594866 3.626259 2.322343 21 22 23 24 25 21 H 0.000000 22 H 2.524830 0.000000 23 H 2.772649 2.401324 0.000000 24 H 4.599935 6.571792 5.058014 0.000000 25 H 5.935743 7.320868 5.195602 2.445216 0.000000 26 H 6.014953 6.669522 4.278701 4.343335 2.421239 27 H 6.076875 6.465637 4.313482 4.339846 2.923761 28 H 3.834611 2.616304 1.770052 5.974476 6.035876 29 H 5.157230 6.386708 4.867807 2.481668 3.013726 30 H 4.008592 4.837392 4.247703 3.963579 5.149584 26 27 28 29 30 26 H 0.000000 27 H 2.471932 0.000000 28 H 5.118836 4.325332 0.000000 29 H 4.421572 3.006747 5.020038 0.000000 30 H 5.930482 4.444981 3.947775 2.511322 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6965745 0.6804263 0.5964051 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7362660186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000254 0.000030 -0.000111 Rot= 1.000000 -0.000056 0.000032 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713679358421E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.49D-03 Max=6.52D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.11D-03 Max=2.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.50D-04 Max=5.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.91D-05 Max=1.45D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.51D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=4.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.70D-07 Max=9.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.96D-08 Max=1.37D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.78D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.99D-09 Max=1.67D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024262421 -0.008805379 -0.000088377 2 6 -0.001774326 0.010934638 -0.002492352 3 6 0.002642402 0.004359666 -0.002964015 4 6 0.000087207 -0.001398102 -0.001642377 5 6 -0.005203442 -0.001663457 -0.002457917 6 6 -0.014180852 -0.003496475 0.001638588 7 1 0.000122668 -0.000219759 -0.000064643 8 1 -0.000417384 -0.000487714 -0.000548156 9 1 -0.000484644 -0.000241121 0.000346675 10 6 0.001425439 0.006306907 0.002579242 11 6 -0.002146476 -0.000748458 0.003161656 12 6 -0.001367727 -0.000169869 0.001407626 13 6 0.000240029 -0.000520613 -0.002986691 14 6 0.000849745 0.001402054 0.000061180 15 6 0.039602532 -0.006588044 0.005452003 16 1 -0.000445690 0.000043744 0.000124907 17 1 -0.000123967 -0.000083825 0.000177097 18 1 -0.000209469 -0.000198437 -0.000291376 19 1 -0.000507319 -0.000313282 0.000792359 20 1 -0.001536240 0.000070965 -0.000295814 21 1 -0.000124877 0.000124277 0.000026425 22 1 0.000111072 -0.000263215 -0.000049575 23 1 0.000210935 0.000250912 -0.000158989 24 1 -0.000218462 0.000161123 -0.000398947 25 1 0.000112806 -0.000000151 -0.000426938 26 1 -0.000136248 -0.000074703 0.000245121 27 1 -0.000008303 -0.000308996 0.000132132 28 1 0.000531009 0.000593020 0.000080603 29 1 0.004926152 -0.001446403 0.000042738 30 1 0.002285848 0.002780695 -0.001402182 ------------------------------------------------------------------- Cartesian Forces: Max 0.039602532 RMS 0.005632503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001192 at pt 19 Maximum DWI gradient std dev = 0.002436115 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.78377 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983593 -0.893557 -0.896283 2 6 0 0.514729 0.464893 -0.606608 3 6 0 1.292269 1.536766 0.059051 4 6 0 2.723806 1.098903 0.402100 5 6 0 2.754392 -0.347706 0.914581 6 6 0 2.235117 -1.348723 -0.142102 7 1 0 3.364578 1.189165 -0.496025 8 1 0 3.783035 -0.620088 1.213721 9 1 0 2.054255 -2.327952 0.337898 10 6 0 -0.814839 0.387834 -0.848433 11 6 0 -1.962683 1.294367 -0.675125 12 6 0 -2.533138 0.927008 0.719967 13 6 0 -2.716524 -0.589729 0.952467 14 6 0 -1.498404 -1.469738 0.560862 15 6 0 -1.011400 -1.080252 -0.816538 16 1 0 -1.670882 2.359247 -0.710891 17 1 0 -1.848154 1.328130 1.491963 18 1 0 -2.946102 -0.759122 2.021095 19 1 0 -0.684146 -1.319889 1.298082 20 1 0 3.040430 -1.519480 -0.887361 21 1 0 2.133869 -0.428095 1.827796 22 1 0 3.152782 1.781443 1.158368 23 1 0 0.758264 1.828835 0.990263 24 1 0 -1.770252 -2.537636 0.612882 25 1 0 -3.600717 -0.935525 0.384863 26 1 0 -3.502584 1.436081 0.864100 27 1 0 -2.723005 1.146870 -1.464780 28 1 0 1.309847 2.446521 -0.574170 29 1 0 -1.458696 -1.593012 -1.658000 30 1 0 1.001369 -1.238120 -1.932120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465991 0.000000 3 C 2.629528 1.482087 0.000000 4 C 2.946869 2.509876 1.535807 0.000000 5 C 2.590929 2.826733 2.533963 1.535008 0.000000 6 C 1.530451 2.542578 3.042281 2.554574 1.545400 7 H 3.188578 2.942522 2.173339 1.106962 2.173501 8 H 3.516217 3.895202 3.491303 2.176149 1.105343 9 H 2.174169 3.325990 3.948978 3.492242 2.178102 10 C 2.208757 1.353576 2.565829 3.819877 4.048289 11 C 3.676474 2.613483 3.345517 4.812670 5.241599 12 C 4.277162 3.356016 3.929676 5.269349 5.442494 13 C 4.147415 3.739510 4.624996 5.722898 5.476397 14 C 2.935228 3.026299 4.132643 4.944712 4.412521 15 C 2.005295 2.181883 3.594765 4.492834 4.208870 16 H 4.202540 2.894192 3.170102 4.705369 5.436249 17 H 4.319537 3.276033 3.458182 4.705652 4.932061 18 H 4.896087 4.514464 5.204278 6.182334 5.821449 19 H 2.788970 2.872384 3.688075 4.274047 3.593850 20 H 2.149986 3.224240 3.645875 2.935795 2.168379 21 H 2.993393 3.057019 2.774424 2.170796 1.107011 22 H 4.010312 3.436243 2.174827 1.105360 2.179775 23 H 3.319827 2.114153 1.112484 2.177634 2.954249 24 H 3.544607 3.965283 5.127038 5.784929 5.035793 25 H 4.760146 4.458820 5.491783 6.643702 6.404181 26 H 5.352751 4.386912 4.863009 6.252605 6.506473 27 H 4.269121 3.418256 4.312366 5.758063 6.156053 28 H 3.371398 2.135443 1.108572 2.183679 3.480056 29 H 2.652211 3.038883 4.506838 5.383655 5.091078 30 H 1.091786 2.212250 3.427737 3.725191 3.459715 6 7 8 9 10 6 C 0.000000 7 H 2.800325 0.000000 8 H 2.182937 2.524229 0.000000 9 H 1.105441 3.844800 2.583127 0.000000 10 C 3.580051 4.270111 5.138952 4.124872 0.000000 11 C 4.989145 5.331309 6.343985 5.503017 1.472883 12 C 5.353351 6.027472 6.521605 5.637811 2.388125 13 C 5.127660 6.499414 6.504878 5.114630 2.795581 14 C 3.801050 5.642284 5.389037 3.661643 2.429804 15 C 3.326682 4.939855 5.226883 3.505384 1.481530 16 H 5.415662 5.174081 6.505826 6.078358 2.153648 17 H 5.148671 5.580679 5.965171 5.470612 2.725683 18 H 5.645537 7.067984 6.778825 5.504357 3.753929 19 H 3.255313 5.089827 4.522449 3.071968 2.746075 20 H 1.110450 2.755897 2.403105 1.768454 4.301449 21 H 2.176765 3.087121 1.770225 2.415697 4.064827 22 H 3.511591 1.769934 2.483472 4.332096 4.659551 23 H 3.682421 3.067752 3.898256 4.402732 2.816370 24 H 4.245762 6.440900 5.905674 3.840109 3.406850 25 H 5.874128 7.335230 7.436820 5.824067 3.321658 26 H 6.456686 7.004914 7.578279 6.732257 3.354932 27 H 5.706175 6.164328 7.254313 6.176265 2.144089 28 H 3.930227 2.410180 4.326350 4.917479 2.971146 29 H 4.000235 5.688117 6.055502 4.106650 2.234659 30 H 2.176817 3.679516 4.244519 2.729338 2.667716 11 12 13 14 15 11 C 0.000000 12 C 1.551340 0.000000 13 C 2.601375 1.545373 0.000000 14 C 3.063250 2.615413 1.552928 0.000000 15 C 2.561983 2.950531 2.505482 1.511987 0.000000 16 H 1.104715 2.200488 3.543527 4.038345 3.503745 17 H 2.170374 1.107284 2.173316 2.969401 3.439424 18 H 3.528957 2.169449 1.106059 2.175566 3.449400 19 H 3.516040 2.966738 2.187039 1.108586 2.153170 20 H 5.744034 6.295512 6.114894 4.764540 4.076182 21 H 5.100317 4.984430 4.931393 3.985417 4.160593 22 H 5.455907 5.766449 6.333530 5.706200 5.424939 23 H 3.234613 3.423401 4.233796 4.019642 3.854741 24 H 4.047251 3.549256 2.192052 1.103183 2.177859 25 H 2.962963 2.172797 1.106140 2.176253 2.858124 26 H 2.181878 1.104425 2.174766 3.542948 3.919500 27 H 1.106074 2.203976 2.976391 3.528386 2.882687 28 H 3.470894 4.330386 5.268880 4.950925 4.229073 29 H 3.091441 3.627624 3.066471 2.222638 1.082153 30 H 4.096234 4.920781 4.750155 3.538003 2.306660 16 17 18 19 20 16 H 0.000000 17 H 2.438686 0.000000 18 H 4.337529 2.417042 0.000000 19 H 4.306467 2.899053 2.440011 0.000000 20 H 6.105090 6.137452 6.698943 4.323016 0.000000 21 H 5.356336 4.365045 5.094414 3.002850 3.063504 22 H 5.205355 5.032509 6.662969 4.935565 3.885064 23 H 3.012642 2.701078 4.634918 3.477034 4.465979 24 H 5.073629 3.965223 2.555151 1.769755 5.141015 25 H 3.972463 3.069410 1.771127 3.080274 6.787075 26 H 2.586110 1.772852 2.543074 3.965766 7.390128 27 H 1.773462 3.088777 3.979183 4.227913 6.376521 28 H 2.985140 3.936074 5.926606 4.654802 4.338452 29 H 4.069692 4.313585 4.055057 3.068052 4.565242 30 H 4.644714 5.140988 5.607127 3.644427 2.308345 21 22 23 24 25 21 H 0.000000 22 H 2.523564 0.000000 23 H 2.772632 2.400880 0.000000 24 H 4.600906 6.571777 5.059830 0.000000 25 H 5.935066 7.320517 5.197009 2.443226 0.000000 26 H 6.014438 6.670815 4.280771 4.342178 2.421531 27 H 6.075426 6.465946 4.314109 4.335897 2.920261 28 H 3.835605 2.615421 1.770093 5.978121 6.039174 29 H 5.139488 6.370605 4.861815 2.479171 3.032133 30 H 4.009447 4.826744 4.243305 3.980912 5.161314 26 27 28 29 30 26 H 0.000000 27 H 2.472867 0.000000 28 H 5.123388 4.329686 0.000000 29 H 4.440031 3.023701 5.015711 0.000000 30 H 5.937658 4.447195 3.939006 2.500602 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6953277 0.6817020 0.5970586 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8110085035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000229 0.000019 -0.000099 Rot= 1.000000 -0.000053 0.000031 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.683181576202E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.46D-03 Max=6.35D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.07D-03 Max=1.94D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.31D-04 Max=5.56D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.34D-05 Max=1.35D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=1.82D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.44D-06 Max=4.11D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.97D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 79 RMS=8.92D-08 Max=1.21D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.27D-08 Max=1.56D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.40D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025295759 -0.008539760 0.000236371 2 6 -0.001453635 0.011266912 -0.002538647 3 6 0.002872076 0.004694159 -0.003080526 4 6 0.000142617 -0.001511458 -0.001758961 5 6 -0.005639464 -0.001831191 -0.002656598 6 6 -0.015141103 -0.003620106 0.001676520 7 1 0.000133918 -0.000240226 -0.000070377 8 1 -0.000455658 -0.000531655 -0.000589077 9 1 -0.000577725 -0.000245268 0.000352289 10 6 0.001264606 0.006218920 0.002550814 11 6 -0.002310089 -0.000849343 0.003145393 12 6 -0.001430890 -0.000228708 0.001510460 13 6 0.000404150 -0.000609384 -0.003340381 14 6 0.001425177 0.001326360 -0.000065142 15 6 0.041400936 -0.006491998 0.005872974 16 1 -0.000463111 0.000035798 0.000121639 17 1 -0.000130718 -0.000091122 0.000186874 18 1 -0.000205992 -0.000234918 -0.000327929 19 1 -0.000530242 -0.000355975 0.000850705 20 1 -0.001639323 0.000046968 -0.000308997 21 1 -0.000140453 0.000131021 0.000024184 22 1 0.000129660 -0.000290266 -0.000051741 23 1 0.000231438 0.000287768 -0.000170499 24 1 -0.000214234 0.000166299 -0.000469236 25 1 0.000138899 -0.000007428 -0.000473585 26 1 -0.000142999 -0.000084035 0.000256496 27 1 -0.000035842 -0.000321977 0.000145078 28 1 0.000567122 0.000618613 0.000070431 29 1 0.004964018 -0.001424932 0.000125581 30 1 0.002132618 0.002716931 -0.001224112 ------------------------------------------------------------------- Cartesian Forces: Max 0.041400936 RMS 0.005870764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001145 at pt 19 Maximum DWI gradient std dev = 0.002080315 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 1.96215 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972117 -0.897287 -0.896067 2 6 0 0.514133 0.469996 -0.607748 3 6 0 1.293601 1.538933 0.057653 4 6 0 2.723883 1.098203 0.401290 5 6 0 2.751779 -0.348561 0.913352 6 6 0 2.228157 -1.350362 -0.141342 7 1 0 3.365320 1.187832 -0.496415 8 1 0 3.780518 -0.623032 1.210491 9 1 0 2.050921 -2.329266 0.339787 10 6 0 -0.814291 0.390593 -0.847300 11 6 0 -1.963749 1.293963 -0.673730 12 6 0 -2.533788 0.926891 0.720662 13 6 0 -2.716301 -0.590025 0.950896 14 6 0 -1.497633 -1.469164 0.560809 15 6 0 -0.992590 -1.083122 -0.813825 16 1 0 -1.673382 2.359410 -0.710261 17 1 0 -1.848864 1.327626 1.492978 18 1 0 -2.947186 -0.760474 2.019252 19 1 0 -0.686983 -1.321891 1.302772 20 1 0 3.031471 -1.519312 -0.889039 21 1 0 2.133074 -0.427382 1.827922 22 1 0 3.153526 1.779827 1.158088 23 1 0 0.759548 1.830467 0.989325 24 1 0 -1.771364 -2.536760 0.610201 25 1 0 -3.599896 -0.935590 0.382215 26 1 0 -3.503361 1.435606 0.865492 27 1 0 -2.723270 1.145125 -1.463977 28 1 0 1.312954 2.449871 -0.573832 29 1 0 -1.432328 -1.600529 -1.657162 30 1 0 1.012263 -1.224075 -1.938617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470489 0.000000 3 C 2.635925 1.480864 0.000000 4 C 2.955300 2.509143 1.535590 0.000000 5 C 2.596592 2.826808 2.533997 1.534963 0.000000 6 C 1.533794 2.543446 3.043193 2.556494 1.546015 7 H 3.199196 2.942269 2.173081 1.106955 2.173564 8 H 3.521351 3.894865 3.491114 2.175760 1.105409 9 H 2.177548 3.330976 3.951721 3.493451 2.177928 10 C 2.202787 1.352184 2.565314 3.818163 4.045133 11 C 3.670194 2.612121 3.347427 4.813303 5.239553 12 C 4.269989 3.356076 3.932313 5.270148 5.440692 13 C 4.136437 3.740149 4.627058 5.722568 5.473537 14 C 2.923901 3.028708 4.134345 4.943483 4.408803 15 C 1.975190 2.173674 3.586269 4.477372 4.188439 16 H 4.199913 2.892338 3.172675 4.707668 5.436109 17 H 4.314592 3.276024 3.461199 4.706850 4.930668 18 H 4.886588 4.516183 5.207631 6.183325 5.819870 19 H 2.787076 2.881601 3.695586 4.278263 3.595011 20 H 2.151256 3.220786 3.642703 2.934441 2.167372 21 H 2.998123 3.059206 2.775782 2.170655 1.106998 22 H 4.018088 3.435146 2.174467 1.105418 2.179755 23 H 3.322729 2.112286 1.112753 2.177294 2.953459 24 H 3.533187 3.968309 5.129386 5.784795 5.033780 25 H 4.747502 4.458804 5.493171 6.642805 6.400819 26 H 5.345595 4.386695 4.865607 6.253631 6.504792 27 H 4.260265 3.416095 4.313432 5.757856 6.152963 28 H 3.379863 2.135222 1.108583 2.183711 3.480397 29 H 2.618239 3.029365 4.497500 5.366048 5.067713 30 H 1.093304 2.211159 3.420302 3.714537 3.453429 6 7 8 9 10 6 C 0.000000 7 H 2.803862 0.000000 8 H 2.183182 2.522924 0.000000 9 H 1.105057 3.846668 2.580865 0.000000 10 C 3.575723 4.269410 5.135583 4.125076 0.000000 11 C 4.984774 5.333074 6.342062 5.502052 1.472228 12 C 5.348369 6.029000 6.520173 5.636238 2.388051 13 C 5.120426 6.499353 6.502087 5.111244 2.795131 14 C 3.793237 5.641424 5.384877 3.657986 2.430725 15 C 3.301040 4.924364 5.205007 3.485205 1.484840 16 H 5.413694 5.177533 6.506095 6.079203 2.152453 17 H 5.144388 5.582557 5.964462 5.469098 2.724935 18 H 5.639177 7.069102 6.777535 5.501162 3.753840 19 H 3.253355 5.094796 4.522774 3.072175 2.751657 20 H 1.110364 2.755764 2.402585 1.768478 4.294108 21 H 2.176908 3.087052 1.770189 2.416290 4.063602 22 H 3.513247 1.769943 2.483867 4.332436 4.657803 23 H 3.681426 3.067646 3.898055 4.403740 2.814853 24 H 4.238930 6.440707 5.903058 3.837452 3.407300 25 H 5.866204 7.334517 7.433320 5.820298 3.321154 26 H 6.451793 7.006780 7.577064 6.730577 3.355116 27 H 5.700302 6.165138 7.251097 6.173965 2.143317 28 H 3.932737 2.410590 4.326132 4.921326 2.973312 29 H 3.969817 5.669190 6.029320 4.080672 2.236608 30 H 2.173602 3.665258 4.235725 2.737038 2.671036 11 12 13 14 15 11 C 0.000000 12 C 1.550488 0.000000 13 C 2.599068 1.545106 0.000000 14 C 3.062062 2.615387 1.552483 0.000000 15 C 2.571636 2.961434 2.515663 1.514502 0.000000 16 H 1.104909 2.199988 3.542073 4.037881 3.510731 17 H 2.170012 1.107331 2.173403 2.968895 3.444742 18 H 3.527040 2.168971 1.106231 2.174972 3.457003 19 H 3.518435 2.967586 2.185767 1.108761 2.151834 20 H 5.736994 6.288653 6.106211 4.755771 4.048331 21 H 5.099534 4.983943 4.930727 3.984083 4.144707 22 H 5.456934 5.767528 6.333561 5.704908 5.410656 23 H 3.235728 3.425594 4.235774 4.020704 3.848421 24 H 4.044741 3.548292 2.190607 1.103236 2.178853 25 H 2.960220 2.172549 1.106144 2.176260 2.872337 26 H 2.181667 1.104463 2.174842 3.543087 3.932946 27 H 1.106126 2.203673 2.973618 3.526535 2.895347 28 H 3.476044 4.335044 5.272633 4.954357 4.225538 29 H 3.102842 3.640757 3.077607 2.222817 1.082726 30 H 4.098427 4.926754 4.759569 3.550603 2.303142 16 17 18 19 20 16 H 0.000000 17 H 2.439187 0.000000 18 H 4.336645 2.417319 0.000000 19 H 4.310135 2.899325 2.436607 0.000000 20 H 6.100171 6.131617 6.691661 4.320869 0.000000 21 H 5.357023 4.364410 5.094762 3.004771 3.062892 22 H 5.208233 5.033939 6.664339 4.938735 3.884578 23 H 3.014552 2.703762 4.638275 3.482537 4.462164 24 H 5.072051 3.964692 2.554051 1.769588 5.133239 25 H 3.970136 3.069536 1.771041 3.079240 6.777304 26 H 2.585582 1.772782 2.542294 3.965727 7.383356 27 H 1.773370 3.088928 3.976723 4.229365 6.367638 28 H 2.990819 3.940588 5.931205 4.663430 4.336712 29 H 4.078706 4.320992 4.064050 3.065026 4.530134 30 H 4.643589 5.145199 5.617552 3.661094 2.294772 21 22 23 24 25 21 H 0.000000 22 H 2.522255 0.000000 23 H 2.772671 2.400453 0.000000 24 H 4.601843 6.571731 5.061811 0.000000 25 H 5.934247 7.320121 5.198500 2.441158 0.000000 26 H 6.013850 6.672199 4.282948 4.341046 2.421868 27 H 6.073998 6.466437 4.314905 4.331814 2.916551 28 H 3.836614 2.614615 1.770136 5.981759 6.042472 29 H 5.121931 6.354723 4.855919 2.476370 3.049517 30 H 4.009707 4.816432 4.238743 3.996023 5.171219 26 27 28 29 30 26 H 0.000000 27 H 2.473732 0.000000 28 H 5.128087 4.334261 0.000000 29 H 4.457698 3.040142 5.011579 0.000000 30 H 5.943719 4.448887 3.930768 2.489370 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6941866 0.6830135 0.5977289 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8932925748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000201 0.000005 -0.000089 Rot= 1.000000 -0.000050 0.000029 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651829170114E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.44D-03 Max=6.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.03D-03 Max=1.79D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=5.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.92D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.71D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.31D-06 Max=3.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.05D-07 Max=7.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=7.90D-08 Max=1.02D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.13D-08 Max=1.43D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.11D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025896317 -0.008097997 0.000606686 2 6 -0.001144015 0.011486694 -0.002556211 3 6 0.003085467 0.004996645 -0.003163290 4 6 0.000204254 -0.001622575 -0.001865494 5 6 -0.006043023 -0.001994714 -0.002832669 6 6 -0.015967708 -0.003697216 0.001703479 7 1 0.000144302 -0.000260561 -0.000076176 8 1 -0.000492158 -0.000573239 -0.000624441 9 1 -0.000676233 -0.000245825 0.000354835 10 6 0.001125328 0.006058730 0.002497701 11 6 -0.002452661 -0.000957702 0.003080804 12 6 -0.001475474 -0.000296882 0.001594019 13 6 0.000594960 -0.000711173 -0.003687266 14 6 0.002057083 0.001229568 -0.000182700 15 6 0.042576638 -0.006306217 0.006240604 16 1 -0.000476720 0.000026108 0.000115018 17 1 -0.000135913 -0.000098336 0.000194282 18 1 -0.000200494 -0.000272964 -0.000364803 19 1 -0.000544437 -0.000396348 0.000900374 20 1 -0.001725907 0.000014263 -0.000316001 21 1 -0.000156921 0.000136557 0.000021089 22 1 0.000149344 -0.000316984 -0.000053836 23 1 0.000252192 0.000326477 -0.000180754 24 1 -0.000201081 0.000169022 -0.000539193 25 1 0.000169025 -0.000017045 -0.000521411 26 1 -0.000148346 -0.000094678 0.000265422 27 1 -0.000063827 -0.000334329 0.000156256 28 1 0.000599702 0.000636888 0.000056683 29 1 0.004913562 -0.001381382 0.000209410 30 1 0.001929376 0.002595215 -0.001032417 ------------------------------------------------------------------- Cartesian Forces: Max 0.042576638 RMS 0.006028153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001103 at pt 29 Maximum DWI gradient std dev = 0.001782548 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 2.14052 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960630 -0.900737 -0.895687 2 6 0 0.513680 0.475102 -0.608874 3 6 0 1.295006 1.541197 0.056244 4 6 0 2.723988 1.097463 0.400446 5 6 0 2.749032 -0.349476 0.912069 6 6 0 2.220960 -1.352003 -0.140582 7 1 0 3.366103 1.186411 -0.496832 8 1 0 3.777849 -0.626146 1.207135 9 1 0 2.047107 -2.330555 0.341657 10 6 0 -0.813811 0.393230 -0.846211 11 6 0 -1.964858 1.293515 -0.672392 12 6 0 -2.534445 0.926744 0.721379 13 6 0 -2.715992 -0.590364 0.949196 14 6 0 -1.496587 -1.468645 0.560708 15 6 0 -0.973662 -1.085853 -0.811000 16 1 0 -1.675911 2.359517 -0.709682 17 1 0 -1.849588 1.327091 1.494012 18 1 0 -2.948223 -0.762008 2.017242 19 1 0 -0.689829 -1.324069 1.307633 20 1 0 3.022227 -1.519341 -0.890712 21 1 0 2.132201 -0.426654 1.828027 22 1 0 3.154365 1.778095 1.157801 23 1 0 0.760924 1.832284 0.988350 24 1 0 -1.772370 -2.535890 0.607197 25 1 0 -3.598919 -0.935710 0.379349 26 1 0 -3.504152 1.435077 0.866905 27 1 0 -2.723676 1.143338 -1.463132 28 1 0 1.316180 2.453253 -0.573580 29 1 0 -1.406797 -1.607654 -1.655885 30 1 0 1.021848 -1.210963 -1.943942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474774 0.000000 3 C 2.642162 1.479666 0.000000 4 C 2.963477 2.508291 1.535371 0.000000 5 C 2.601971 2.826657 2.534023 1.534932 0.000000 6 C 1.536964 2.544094 3.044132 2.558443 1.546607 7 H 3.209606 2.941909 2.172835 1.106946 2.173643 8 H 3.526186 3.894283 3.490908 2.175362 1.105476 9 H 2.180786 3.335658 3.954438 3.494700 2.177784 10 C 2.196688 1.351024 2.565027 3.816559 4.041906 11 C 3.663753 2.610936 3.349473 4.814011 5.237432 12 C 4.262644 3.356281 3.935054 5.270983 5.438771 13 C 4.125223 3.740800 4.629148 5.722173 5.470456 14 C 2.912304 3.031047 4.136015 4.942049 4.404687 15 C 1.944974 2.165553 3.577758 4.461736 4.167693 16 H 4.197047 2.890587 3.175317 4.710019 5.435884 17 H 4.309431 3.276134 3.464316 4.708101 4.929182 18 H 4.876836 4.517931 5.211070 6.184306 5.818101 19 H 2.785290 2.891099 3.703416 4.282634 3.596118 20 H 2.152412 3.217148 3.639631 2.933206 2.166389 21 H 3.002658 3.061252 2.777147 2.170514 1.106985 22 H 4.025596 3.433970 2.174112 1.105473 2.179733 23 H 3.325489 2.110497 1.113012 2.176974 2.952705 24 H 3.521601 3.971263 5.131762 5.784569 5.031543 25 H 4.734599 4.458750 5.494540 6.641792 6.397182 26 H 5.338261 4.386622 4.868300 6.254702 6.502997 27 H 4.251394 3.414202 4.314696 5.757784 6.149846 28 H 3.388129 2.135026 1.108591 2.183762 3.480734 29 H 2.585023 3.020320 4.488473 5.348788 5.044632 30 H 1.094910 2.209854 3.413173 3.704358 3.447046 6 7 8 9 10 6 C 0.000000 7 H 2.807456 0.000000 8 H 2.183372 2.521587 0.000000 9 H 1.104691 3.848618 2.578669 0.000000 10 C 3.571216 4.268827 5.132124 4.124909 0.000000 11 C 4.980227 5.334927 6.340064 5.500731 1.471610 12 C 5.343177 6.030583 6.518626 5.634252 2.388002 13 C 5.112847 6.499215 6.499060 5.107296 2.794500 14 C 3.784913 5.640342 5.380274 3.653578 2.431497 15 C 3.275043 4.908711 5.182766 3.464526 1.488112 16 H 5.411549 5.181061 6.506295 6.079716 2.151312 17 H 5.139922 5.584504 5.963681 5.467222 2.724256 18 H 5.632473 7.070192 6.776045 5.497385 3.753618 19 H 3.251277 5.099920 4.522980 3.071960 2.757450 20 H 1.110282 2.755810 2.402025 1.768519 4.286618 21 H 2.177056 3.086982 1.770159 2.416894 4.062357 22 H 3.514904 1.769953 2.484259 4.332795 4.656215 23 H 3.680472 3.067552 3.897895 4.404737 2.813588 24 H 4.231719 6.440365 5.900168 3.834198 3.407488 25 H 5.857869 7.333664 7.429521 5.815894 3.320378 26 H 6.446686 7.008710 7.575747 6.728473 3.355316 27 H 5.694322 6.166117 7.247844 6.171350 2.142625 28 H 3.935237 2.411009 4.325906 4.925112 2.975716 29 H 3.939812 5.650732 6.003399 4.054899 2.238468 30 H 2.170224 3.651994 4.226919 2.743830 2.673592 11 12 13 14 15 11 C 0.000000 12 C 1.549692 0.000000 13 C 2.596680 1.544822 0.000000 14 C 3.060938 2.615502 1.552175 0.000000 15 C 2.581293 2.972335 2.525770 1.517091 0.000000 16 H 1.105097 2.199512 3.540542 4.037434 3.517668 17 H 2.169728 1.107370 2.173503 2.968468 3.450018 18 H 3.525098 2.168492 1.106398 2.174414 3.464494 19 H 3.521072 2.968579 2.184522 1.108899 2.150794 20 H 5.729820 6.281621 6.097164 4.746458 4.020123 21 H 5.098723 4.983367 4.929921 3.982454 4.128607 22 H 5.458101 5.768693 6.333577 5.703437 5.396200 23 H 3.237008 3.427934 4.237888 4.021860 3.842131 24 H 4.042122 3.547342 2.189168 1.103282 2.179869 25 H 2.957323 2.172286 1.106142 2.176399 2.886426 26 H 2.181490 1.104497 2.174944 3.543399 3.946370 27 H 1.106177 2.203363 2.970709 3.524789 2.908113 28 H 3.481374 4.339869 5.276444 4.957777 4.221968 29 H 3.113756 3.653237 3.087930 2.222762 1.083380 30 H 4.099959 4.931627 4.767267 3.561206 2.298101 16 17 18 19 20 16 H 0.000000 17 H 2.439740 0.000000 18 H 4.335759 2.417665 0.000000 19 H 4.314015 2.899729 2.433064 0.000000 20 H 6.095147 6.125656 6.684012 4.318589 0.000000 21 H 5.357652 4.363695 5.094995 3.006662 3.062296 22 H 5.211249 5.035473 6.665759 4.942034 3.884193 23 H 3.016530 2.706600 4.641847 3.488436 4.458448 24 H 5.070354 3.964219 2.552943 1.769468 5.124964 25 H 3.967678 3.069675 1.770952 3.078204 6.767071 26 H 2.585088 1.772711 2.541558 3.965797 7.376410 27 H 1.773299 3.089093 3.974138 4.231049 6.358689 28 H 2.996651 3.945284 5.935941 4.672387 4.335052 29 H 4.087318 4.327891 4.072219 3.062173 4.495502 30 H 4.642158 5.148436 5.626189 3.676326 2.281645 21 22 23 24 25 21 H 0.000000 22 H 2.520900 0.000000 23 H 2.772771 2.400044 0.000000 24 H 4.602714 6.571632 5.063971 0.000000 25 H 5.933258 7.319670 5.200087 2.439011 0.000000 26 H 6.013175 6.673689 4.285253 4.339943 2.422257 27 H 6.072574 6.467115 4.315883 4.327583 2.912599 28 H 3.837639 2.613894 1.770180 5.985393 6.045771 29 H 5.104597 6.339110 4.850171 2.473217 3.065793 30 H 4.009461 4.806548 4.234120 4.008915 5.179280 26 27 28 29 30 26 H 0.000000 27 H 2.474536 0.000000 28 H 5.132960 4.339080 0.000000 29 H 4.474548 3.056024 5.007690 0.000000 30 H 5.948703 4.450041 3.923137 2.477632 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6931505 0.6843634 0.5984171 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9833050374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000173 -0.000010 -0.000080 Rot= 1.000000 -0.000048 0.000028 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.620034509004E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.42D-03 Max=6.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.02D-03 Max=1.64D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.03D-04 Max=4.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.07D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.25D-05 Max=1.76D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=3.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.65D-07 Max=7.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=6.94D-08 Max=8.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=9.89D-09 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.21D-09 Max=8.23D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026060459 -0.007512244 0.001007375 2 6 -0.000858423 0.011612197 -0.002550691 3 6 0.003281776 0.005268359 -0.003217629 4 6 0.000270504 -0.001732256 -0.001962408 5 6 -0.006411244 -0.002152155 -0.002983328 6 6 -0.016654591 -0.003734456 0.001725949 7 1 0.000153696 -0.000280880 -0.000082080 8 1 -0.000526629 -0.000611993 -0.000653652 9 1 -0.000777901 -0.000243204 0.000355760 10 6 0.001013304 0.005844277 0.002427526 11 6 -0.002573198 -0.001071823 0.002976954 12 6 -0.001501462 -0.000374522 0.001657096 13 6 0.000809814 -0.000826656 -0.004020825 14 6 0.002722642 0.001116417 -0.000282434 15 6 0.043119458 -0.006047193 0.006552451 16 1 -0.000487166 0.000015073 0.000105318 17 1 -0.000139578 -0.000105469 0.000199309 18 1 -0.000193887 -0.000311817 -0.000401455 19 1 -0.000549214 -0.000433382 0.000939982 20 1 -0.001794907 -0.000026862 -0.000316116 21 1 -0.000174263 0.000140977 0.000017249 22 1 0.000169828 -0.000343176 -0.000056035 23 1 0.000273111 0.000366534 -0.000189930 24 1 -0.000178982 0.000169205 -0.000606164 25 1 0.000203014 -0.000028984 -0.000570124 26 1 -0.000152410 -0.000106824 0.000272137 27 1 -0.000091020 -0.000346524 0.000165412 28 1 0.000629241 0.000648694 0.000039845 29 1 0.004785066 -0.001320663 0.000290735 30 1 0.001693880 0.002429349 -0.000840226 ------------------------------------------------------------------- Cartesian Forces: Max 0.043119458 RMS 0.006105664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001073 at pt 29 Maximum DWI gradient std dev = 0.001535935 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 2.31890 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949181 -0.903897 -0.895132 2 6 0 0.513351 0.480236 -0.609993 3 6 0 1.296490 1.543570 0.054819 4 6 0 2.724123 1.096676 0.399562 5 6 0 2.746135 -0.350456 0.910727 6 6 0 2.213504 -1.353650 -0.139813 7 1 0 3.366932 1.184885 -0.497279 8 1 0 3.775011 -0.629451 1.203649 9 1 0 2.042761 -2.331820 0.343527 10 6 0 -0.813377 0.395756 -0.845157 11 6 0 -1.966014 1.293017 -0.671109 12 6 0 -2.535108 0.926560 0.722118 13 6 0 -2.715584 -0.590757 0.947355 14 6 0 -1.495244 -1.468179 0.560568 15 6 0 -0.954661 -1.088450 -0.808057 16 1 0 -1.678485 2.359563 -0.709162 17 1 0 -1.850326 1.326520 1.495064 18 1 0 -2.949222 -0.763745 2.015045 19 1 0 -0.692668 -1.326426 1.312668 20 1 0 3.012683 -1.519608 -0.892362 21 1 0 2.131236 -0.425905 1.828111 22 1 0 3.155312 1.776230 1.157502 23 1 0 0.762408 1.834311 0.987331 24 1 0 -1.773236 -2.535030 0.603861 25 1 0 -3.597757 -0.935900 0.376231 26 1 0 -3.504960 1.434482 0.868345 27 1 0 -2.724220 1.141490 -1.462246 28 1 0 1.319549 2.456677 -0.573423 29 1 0 -1.382155 -1.614404 -1.654183 30 1 0 1.030134 -1.198806 -1.948211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478876 0.000000 3 C 2.648231 1.478500 0.000000 4 C 2.971354 2.507332 1.535153 0.000000 5 C 2.607003 2.826298 2.534045 1.534916 0.000000 6 C 1.539901 2.544548 3.045108 2.560422 1.547168 7 H 3.219754 2.941455 2.172601 1.106936 2.173739 8 H 3.530654 3.893472 3.490686 2.174956 1.105544 9 H 2.183840 3.340052 3.957135 3.495995 2.177671 10 C 2.190481 1.350054 2.564951 3.815039 4.038575 11 C 3.657181 2.609904 3.351669 4.814797 5.235223 12 C 4.255154 3.356610 3.937910 5.271858 5.436715 13 C 4.113796 3.741441 4.631276 5.721706 5.467125 14 C 2.900464 3.033313 4.137656 4.940391 4.400138 15 C 1.914747 2.157560 3.569281 4.445961 4.146654 16 H 4.193970 2.888919 3.178048 4.712442 5.435578 17 H 4.304072 3.276344 3.467545 4.709409 4.927590 18 H 4.866859 4.519704 5.214621 6.185289 5.816134 19 H 2.783627 2.900885 3.711578 4.287149 3.597143 20 H 2.153404 3.213374 3.636693 2.932112 2.165432 21 H 3.006956 3.063167 2.778525 2.170374 1.106972 22 H 4.032791 3.432724 2.173766 1.105527 2.179706 23 H 3.328112 2.108789 1.113262 2.176672 2.951991 24 H 3.509861 3.974134 5.134164 5.784225 5.029039 25 H 4.721443 4.458619 5.495883 6.640638 6.393230 26 H 5.330782 4.386672 4.871104 6.255824 6.501076 27 H 4.242535 3.412545 4.316164 5.757845 6.146682 28 H 3.396193 2.134857 1.108596 2.183834 3.481070 29 H 2.552666 3.011776 4.479803 5.331918 5.021862 30 H 1.096586 2.208410 3.406421 3.694709 3.440622 6 7 8 9 10 6 C 0.000000 7 H 2.811110 0.000000 8 H 2.183497 2.520217 0.000000 9 H 1.104349 3.850662 2.576540 0.000000 10 C 3.566503 4.268340 5.128543 4.124338 0.000000 11 C 4.975489 5.336874 6.337978 5.499018 1.471034 12 C 5.337752 6.032225 6.516950 5.631807 2.387983 13 C 5.104884 6.498990 6.495768 5.102720 2.793689 14 C 3.776038 5.639020 5.375184 3.648351 2.432131 15 C 3.248715 4.892934 5.160178 3.443349 1.491377 16 H 5.409222 5.184688 6.506433 6.079877 2.150219 17 H 5.135255 5.586526 5.962814 5.464944 2.723641 18 H 5.625401 7.071261 6.774342 5.492971 3.753270 19 H 3.249042 5.105188 4.523031 3.071257 2.763457 20 H 1.110207 2.756060 2.401413 1.768575 4.278970 21 H 2.177201 3.086913 1.770136 2.417505 4.061064 22 H 3.516558 1.769964 2.484644 4.333174 4.654766 23 H 3.679569 3.067469 3.897780 4.405727 2.812570 24 H 4.224074 6.439844 5.896950 3.830261 3.407417 25 H 5.849065 7.332641 7.425377 5.810774 3.319317 26 H 6.441342 7.010715 7.574313 6.725895 3.355542 27 H 5.688205 6.167267 7.244531 6.168372 2.142018 28 H 3.937736 2.411437 4.325675 4.928847 2.978357 29 H 3.910252 5.632785 5.977766 4.029339 2.240263 30 H 2.166712 3.639754 4.218143 2.749763 2.675423 11 12 13 14 15 11 C 0.000000 12 C 1.548948 0.000000 13 C 2.594202 1.544524 0.000000 14 C 3.059878 2.615758 1.551999 0.000000 15 C 2.590941 2.983205 2.535748 1.519723 0.000000 16 H 1.105279 2.199060 3.538929 4.037005 3.524556 17 H 2.169519 1.107403 2.173616 2.968115 3.455237 18 H 3.523123 2.168014 1.106559 2.173886 3.471831 19 H 3.523956 2.969728 2.183312 1.108999 2.150058 20 H 5.722520 6.274414 6.087723 4.736567 3.991594 21 H 5.097868 4.982685 4.928952 3.980497 4.112312 22 H 5.459422 5.769955 6.333578 5.701771 5.381607 23 H 3.238473 3.430446 4.240163 4.023128 3.835919 24 H 4.039388 3.546412 2.187740 1.103324 2.180864 25 H 2.954247 2.172007 1.106135 2.176662 2.900304 26 H 2.181350 1.104527 2.175075 3.543886 3.959739 27 H 1.106226 2.203045 2.967648 3.523143 2.920948 28 H 3.486915 4.344890 5.280334 4.961199 4.218414 29 H 3.124168 3.665052 3.097400 2.222452 1.084116 30 H 4.100862 4.935462 4.773304 3.569884 2.291624 16 17 18 19 20 16 H 0.000000 17 H 2.440353 0.000000 18 H 4.334875 2.418091 0.000000 19 H 4.318119 2.900269 2.429399 0.000000 20 H 6.090040 6.119567 6.675977 4.316145 0.000000 21 H 5.358224 4.362883 5.095109 3.008496 3.061717 22 H 5.214432 5.037122 6.667248 4.945452 3.883920 23 H 3.018598 2.709616 4.645674 3.494760 4.454858 24 H 5.068535 3.963805 2.551830 1.769395 5.116130 25 H 3.965067 3.069828 1.770860 3.077169 6.756327 26 H 2.584631 1.772638 2.540860 3.965983 7.369288 27 H 1.773246 3.089274 3.971411 4.232962 6.349668 28 H 3.002676 3.950190 5.940850 4.681691 4.333506 29 H 4.095521 4.334279 4.079529 3.059498 4.461385 30 H 4.640458 5.150773 5.633112 3.690212 2.268972 21 22 23 24 25 21 H 0.000000 22 H 2.519494 0.000000 23 H 2.772937 2.399650 0.000000 24 H 4.603487 6.571458 5.066328 0.000000 25 H 5.932066 7.319151 5.201783 2.436782 0.000000 26 H 6.012395 6.675299 4.287709 4.338876 2.422705 27 H 6.071132 6.467989 4.317060 4.323190 2.908369 28 H 3.838683 2.613262 1.770226 5.989028 6.049076 29 H 5.087516 6.323810 4.844624 2.469667 3.080883 30 H 4.008792 4.797152 4.229525 4.019632 5.185510 26 27 28 29 30 26 H 0.000000 27 H 2.475289 0.000000 28 H 5.138041 4.344168 0.000000 29 H 4.490563 3.071308 5.004093 0.000000 30 H 5.952669 4.450655 3.916166 2.465423 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6922173 0.6857543 0.5991241 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0811611618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000145 -0.000027 -0.000074 Rot= 1.000000 -0.000045 0.000026 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588193496720E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.39D-03 Max=6.57D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.97D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.17D-05 Max=8.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.17D-05 Max=1.77D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.05D-06 Max=3.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.26D-07 Max=6.43D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=6.06D-08 Max=6.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=8.55D-09 Max=9.19D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025784301 -0.006808121 0.001420222 2 6 -0.000603332 0.011655635 -0.002526863 3 6 0.003460350 0.005510499 -0.003248827 4 6 0.000339837 -0.001841143 -0.002050155 5 6 -0.006741085 -0.002301512 -0.003105534 6 6 -0.017194350 -0.003738951 0.001750023 7 1 0.000161985 -0.000301304 -0.000088129 8 1 -0.000558788 -0.000647363 -0.000676067 9 1 -0.000880590 -0.000237733 0.000356429 10 6 0.000929525 0.005588937 0.002346273 11 6 -0.002671096 -0.001189308 0.002841824 12 6 -0.001509022 -0.000461918 0.001699132 13 6 0.001045115 -0.000956062 -0.004334219 14 6 0.003399192 0.000990114 -0.000355927 15 6 0.043018632 -0.005727155 0.006805962 16 1 -0.000495005 0.000003103 0.000092866 17 1 -0.000141725 -0.000112531 0.000201988 18 1 -0.000187116 -0.000350737 -0.000437258 19 1 -0.000544022 -0.000466049 0.000968318 20 1 -0.001845042 -0.000076233 -0.000308465 21 1 -0.000192463 0.000144390 0.000012780 22 1 0.000190821 -0.000368615 -0.000058516 23 1 0.000294023 0.000407520 -0.000198195 24 1 -0.000148169 0.000166672 -0.000667239 25 1 0.000240553 -0.000043175 -0.000619334 26 1 -0.000155266 -0.000120656 0.000276773 27 1 -0.000116461 -0.000358900 0.000172350 28 1 0.000656154 0.000654769 0.000020408 29 1 0.004589133 -0.001247170 0.000366636 30 1 0.001442512 0.002232997 -0.000657255 ------------------------------------------------------------------- Cartesian Forces: Max 0.043018632 RMS 0.006103756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001057 at pt 29 Maximum DWI gradient std dev = 0.001337319 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 2.49727 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937828 -0.906754 -0.894392 2 6 0 0.513127 0.485425 -0.611109 3 6 0 1.298066 1.546071 0.053369 4 6 0 2.724290 1.095833 0.398632 5 6 0 2.743069 -0.351512 0.909324 6 6 0 2.205761 -1.355312 -0.139024 7 1 0 3.367810 1.183234 -0.497764 8 1 0 3.771979 -0.632968 1.200026 9 1 0 2.037825 -2.333062 0.345423 10 6 0 -0.812972 0.398188 -0.844131 11 6 0 -1.967220 1.292461 -0.669878 12 6 0 -2.535778 0.926333 0.722879 13 6 0 -2.715063 -0.591215 0.945361 14 6 0 -1.493588 -1.467767 0.560401 15 6 0 -0.935645 -1.090920 -0.804983 16 1 0 -1.681122 2.359546 -0.708710 17 1 0 -1.851079 1.325905 1.496136 18 1 0 -2.950198 -0.765706 2.012639 19 1 0 -0.695480 -1.328967 1.317878 20 1 0 3.002826 -1.520162 -0.893965 21 1 0 2.130161 -0.425133 1.828172 22 1 0 3.156381 1.774213 1.157186 23 1 0 0.764018 1.836579 0.986259 24 1 0 -1.773927 -2.534183 0.600188 25 1 0 -3.596374 -0.936172 0.372817 26 1 0 -3.505788 1.433802 0.869821 27 1 0 -2.724899 1.139556 -1.461320 28 1 0 1.323092 2.460156 -0.573374 29 1 0 -1.358442 -1.620803 -1.652068 30 1 0 1.037162 -1.187596 -1.951539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482830 0.000000 3 C 2.654124 1.477372 0.000000 4 C 2.978878 2.506275 1.534938 0.000000 5 C 2.611624 2.825742 2.534070 1.534916 0.000000 6 C 1.542543 2.544835 3.046136 2.562432 1.547691 7 H 3.229579 2.940918 2.172381 1.106925 2.173854 8 H 3.534679 3.892445 3.490455 2.174543 1.105613 9 H 2.186661 3.344178 3.959824 3.497340 2.177589 10 C 2.184193 1.349240 2.565078 3.813580 4.035106 11 C 3.650515 2.609000 3.354028 4.815667 5.232910 12 C 4.247554 3.357044 3.940898 5.272777 5.434508 13 C 4.102179 3.742054 4.633449 5.721154 5.463512 14 C 2.888415 3.035507 4.139280 4.938493 4.395115 15 C 1.884625 2.149743 3.560893 4.430091 4.125350 16 H 4.190715 2.887314 3.180891 4.714958 5.435194 17 H 4.298534 3.276638 3.470903 4.710780 4.925878 18 H 4.856693 4.521505 5.218314 6.186288 5.813962 19 H 2.782103 2.910969 3.720088 4.291794 3.598049 20 H 2.154179 3.209515 3.633928 2.931181 2.164502 21 H 3.010975 3.064965 2.779919 2.170233 1.106959 22 H 4.039621 3.431418 2.173429 1.105579 2.179672 23 H 3.330606 2.107165 1.113502 2.176390 2.951322 24 H 3.497986 3.976920 5.136596 5.783735 5.026218 25 H 4.708043 4.458369 5.497193 6.639315 6.388913 26 H 5.323192 4.386827 4.874035 6.257006 6.499010 27 H 4.233717 3.411094 4.317846 5.758037 6.143445 28 H 3.404051 2.134719 1.108596 2.183926 3.481409 29 H 2.521268 3.003759 4.471537 5.315466 4.999422 30 H 1.098317 2.206891 3.400098 3.685615 3.434194 6 7 8 9 10 6 C 0.000000 7 H 2.814830 0.000000 8 H 2.183546 2.518815 0.000000 9 H 1.104032 3.852812 2.574482 0.000000 10 C 3.561557 4.267928 5.124806 4.123325 0.000000 11 C 4.970541 5.338924 6.335789 5.496876 1.470502 12 C 5.332070 6.033931 6.515127 5.628852 2.387994 13 C 5.096494 6.498664 6.492173 5.097441 2.792696 14 C 3.766567 5.637439 5.369563 3.642229 2.432640 15 C 3.222086 4.877078 5.137266 3.421677 1.494665 16 H 5.406715 5.188441 6.506513 6.079665 2.149174 17 H 5.130363 5.588631 5.961849 5.462212 2.723082 18 H 5.617936 7.072321 6.772417 5.487859 3.752801 19 H 3.246607 5.110581 4.522886 3.069989 2.769684 20 H 1.110146 2.756545 2.400731 1.768648 4.271167 21 H 2.177340 3.086842 1.770121 2.418111 4.059691 22 H 3.518205 1.769976 2.485018 4.333570 4.653437 23 H 3.678730 3.067396 3.897715 4.406718 2.811795 24 H 4.215932 6.439110 5.893343 3.825547 3.407094 25 H 5.839729 7.331416 7.420838 5.804848 3.317952 26 H 6.435738 7.012805 7.572745 6.722791 3.355799 27 H 5.681922 6.168586 7.241134 6.164977 2.141498 28 H 3.940249 2.411871 4.325438 4.932542 2.981239 29 H 3.881151 5.615381 5.952434 4.003987 2.242014 30 H 2.163091 3.628529 4.209418 2.754896 2.676577 11 12 13 14 15 11 C 0.000000 12 C 1.548250 0.000000 13 C 2.591621 1.544213 0.000000 14 C 3.058884 2.616157 1.551947 0.000000 15 C 2.600559 2.994011 2.545533 1.522363 0.000000 16 H 1.105455 2.198632 3.537227 4.036600 3.531391 17 H 2.169384 1.107429 2.173746 2.967829 3.460378 18 H 3.521107 2.167538 1.106715 2.173384 3.478963 19 H 3.527093 2.971044 2.182146 1.109059 2.149624 20 H 5.715105 6.267029 6.077855 4.726062 3.962792 21 H 5.096952 4.981880 4.927792 3.978176 4.095845 22 H 5.460910 5.771325 6.333559 5.699895 5.366915 23 H 3.240142 3.433158 4.242625 4.024530 3.829837 24 H 4.036537 3.545510 2.186323 1.103365 2.181795 25 H 2.950959 2.171712 1.106125 2.177037 2.913871 26 H 2.181248 1.104553 2.175235 3.544545 3.973012 27 H 1.106272 2.202716 2.964419 3.521593 2.933808 28 H 3.492703 4.350144 5.284327 4.964646 4.214935 29 H 3.134073 3.676193 3.105980 2.221870 1.084936 30 H 4.101177 4.938331 4.777751 3.576736 2.283836 16 17 18 19 20 16 H 0.000000 17 H 2.441033 0.000000 18 H 4.333993 2.418610 0.000000 19 H 4.322462 2.900954 2.425636 0.000000 20 H 6.084884 6.113352 6.667537 4.313499 0.000000 21 H 5.358739 4.361956 5.095103 3.010243 3.061154 22 H 5.217817 5.038901 6.668830 4.948978 3.883775 23 H 3.020782 2.712839 4.649812 3.501541 4.451428 24 H 5.066597 3.963452 2.550714 1.769370 5.106672 25 H 3.962278 3.069999 1.770767 3.076136 6.745015 26 H 2.584215 1.772562 2.540187 3.966293 7.361991 27 H 1.773209 3.089472 3.968523 4.235102 6.340570 28 H 3.008943 3.955345 5.945978 4.691367 4.332115 29 H 4.103319 4.340158 4.085947 3.057003 4.427810 30 H 4.638525 5.152290 5.638417 3.702854 2.256744 21 22 23 24 25 21 H 0.000000 22 H 2.518029 0.000000 23 H 2.773176 2.399272 0.000000 24 H 4.604122 6.571183 5.068902 0.000000 25 H 5.930635 7.318547 5.203603 2.434472 0.000000 26 H 6.011490 6.677047 4.290342 4.337851 2.423220 27 H 6.069648 6.469066 4.318452 4.318625 2.903820 28 H 3.839750 2.612720 1.770273 5.992678 6.052393 29 H 5.070705 6.308856 4.839328 2.465674 3.094709 30 H 4.007769 4.788275 4.225033 4.028254 5.189943 26 27 28 29 30 26 H 0.000000 27 H 2.476002 0.000000 28 H 5.143374 4.349559 0.000000 29 H 4.505734 3.085963 5.000843 0.000000 30 H 5.955687 4.450737 3.909884 2.452809 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6913841 0.6871888 0.5998505 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1869261119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000116 -0.000046 -0.000070 Rot= 1.000000 -0.000042 0.000025 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556691081876E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.37D-03 Max=6.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.92D-04 Max=3.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.84D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.09D-05 Max=1.74D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.93D-06 Max=2.90D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.88D-07 Max=5.66D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=5.28D-08 Max=5.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=6.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025063083 -0.006004384 0.001824381 2 6 -0.000380752 0.011623590 -0.002488366 3 6 0.003620488 0.005723818 -0.003261883 4 6 0.000410754 -0.001949649 -0.002129138 5 6 -0.007029079 -0.002440639 -0.003195838 6 6 -0.017577518 -0.003717963 0.001781391 7 1 0.000169069 -0.000321965 -0.000094372 8 1 -0.000588303 -0.000678706 -0.000690932 9 1 -0.000982345 -0.000229678 0.000358129 10 6 0.000871921 0.005302255 0.002258623 11 6 -0.002745925 -0.001307231 0.002682136 12 6 -0.001498370 -0.000559580 0.001720038 13 6 0.001296137 -0.001099354 -0.004620177 14 6 0.004064428 0.000852504 -0.000395323 15 6 0.042262485 -0.005354648 0.006997905 16 1 -0.000500758 -0.000009380 0.000078017 17 1 -0.000142387 -0.000119536 0.000202378 18 1 -0.000181050 -0.000388958 -0.000471597 19 1 -0.000528379 -0.000493283 0.000984320 20 1 -0.001874759 -0.000133879 -0.000292004 21 1 -0.000211512 0.000146935 0.000007818 22 1 0.000212035 -0.000393052 -0.000061475 23 1 0.000314722 0.000448982 -0.000205806 24 1 -0.000109091 0.000161173 -0.000719277 25 1 0.000281222 -0.000059457 -0.000668555 26 1 -0.000156994 -0.000136310 0.000279438 27 1 -0.000139400 -0.000371600 0.000176960 28 1 0.000680762 0.000655751 -0.000001290 29 1 0.004336110 -0.001164628 0.000434678 30 1 0.001189569 0.002018872 -0.000490178 ------------------------------------------------------------------- Cartesian Forces: Max 0.042262485 RMS 0.006022433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001057 at pt 29 Maximum DWI gradient std dev = 0.001187426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.67565 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926639 -0.909291 -0.893460 2 6 0 0.512994 0.490703 -0.612230 3 6 0 1.299748 1.548720 0.051883 4 6 0 2.724494 1.094921 0.397646 5 6 0 2.739811 -0.352653 0.907854 6 6 0 2.197702 -1.356998 -0.138200 7 1 0 3.368745 1.181431 -0.498294 8 1 0 3.768725 -0.636725 1.196261 9 1 0 2.032229 -2.334282 0.347377 10 6 0 -0.812580 0.400538 -0.843121 11 6 0 -1.968483 1.291838 -0.668696 12 6 0 -2.536454 0.926054 0.723662 13 6 0 -2.714414 -0.591751 0.943199 14 6 0 -1.491597 -1.467411 0.560221 15 6 0 -0.916680 -1.093266 -0.801767 16 1 0 -1.683847 2.359460 -0.708332 17 1 0 -1.851849 1.325239 1.497230 18 1 0 -2.951168 -0.767916 2.009997 19 1 0 -0.698242 -1.331697 1.323263 20 1 0 2.992638 -1.521066 -0.895489 21 1 0 2.128956 -0.424331 1.828206 22 1 0 3.157590 1.772020 1.156845 23 1 0 0.765778 1.839125 0.985122 24 1 0 -1.774402 -2.533357 0.596181 25 1 0 -3.594733 -0.936544 0.369058 26 1 0 -3.506643 1.433017 0.871339 27 1 0 -2.725710 1.137506 -1.460354 28 1 0 1.326844 2.463708 -0.573448 29 1 0 -1.335682 -1.626877 -1.649552 30 1 0 1.043001 -1.177297 -1.954043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486666 0.000000 3 C 2.659831 1.476288 0.000000 4 C 2.985984 2.505127 1.534727 0.000000 5 C 2.615755 2.824999 2.534105 1.534932 0.000000 6 C 1.544817 2.544984 3.047237 2.564478 1.548167 7 H 3.239005 2.940306 2.172175 1.106911 2.173988 8 H 3.538175 3.891210 3.490218 2.174120 1.105685 9 H 2.189202 3.348054 3.962519 3.498741 2.177536 10 C 2.177859 1.348550 2.565401 3.812160 4.031464 11 C 3.643793 2.608206 3.356569 4.816627 5.230478 12 C 4.239881 3.357570 3.944039 5.273744 5.432126 13 C 4.090405 3.742623 4.635682 5.720507 5.459577 14 C 2.876204 3.037637 4.140901 4.936334 4.389573 15 C 1.854745 2.142160 3.552655 4.414170 4.103808 16 H 4.187320 2.885758 3.183875 4.717596 5.434737 17 H 4.292845 3.277004 3.474411 4.712222 4.924025 18 H 4.846384 4.523342 5.222193 6.187324 5.811576 19 H 2.780741 2.921364 3.728964 4.296552 3.598791 20 H 2.154675 3.205633 3.631388 2.930441 2.163599 21 H 3.014667 3.066652 2.781339 2.170091 1.106946 22 H 4.046026 3.430057 2.173105 1.105631 2.179626 23 H 3.332978 2.105630 1.113730 2.176129 2.950706 24 H 3.486006 3.979620 5.139066 5.783068 5.023020 25 H 4.694411 4.457957 5.498461 6.637792 6.384174 26 H 5.315535 4.387074 4.877118 6.258255 6.496779 27 H 4.224973 3.409820 4.319753 5.758359 6.140106 28 H 3.411700 2.134620 1.108592 2.184039 3.481755 29 H 2.490924 2.996296 4.463719 5.299456 4.977311 30 H 1.100092 2.205355 3.394234 3.677069 3.427778 6 7 8 9 10 6 C 0.000000 7 H 2.818622 0.000000 8 H 2.183505 2.517378 0.000000 9 H 1.103744 3.855084 2.572494 0.000000 10 C 3.556353 4.267573 5.120874 4.121829 0.000000 11 C 4.965366 5.341089 6.333481 5.494257 1.470018 12 C 5.326103 6.035708 6.513134 5.625323 2.388037 13 C 5.087623 6.498222 6.488231 5.091369 2.791513 14 C 3.756449 5.635578 5.363354 3.635123 2.433037 15 C 3.195192 4.861194 5.114056 3.399518 1.497998 16 H 5.404030 5.192355 6.506546 6.079060 2.148173 17 H 5.125221 5.590831 5.960766 5.458967 2.722571 18 H 5.610048 7.073385 6.770254 5.481976 3.752216 19 H 3.243918 5.116078 4.522489 3.068062 2.776136 20 H 1.110102 2.757301 2.399956 1.768735 4.263214 21 H 2.177464 3.086771 1.770115 2.418703 4.058206 22 H 3.519841 1.769990 2.485375 4.333981 4.652213 23 H 3.677970 3.067331 3.897705 4.407715 2.811267 24 H 4.207226 6.438127 5.889275 3.819944 3.406528 25 H 5.829785 7.329948 7.415839 5.798004 3.316254 26 H 6.429845 7.014994 7.571022 6.719091 3.356093 27 H 5.675441 6.170078 7.237622 6.161103 2.141066 28 H 3.942795 2.412310 4.325197 4.936213 2.984381 29 H 3.852509 5.598538 5.927396 3.978816 2.243742 30 H 2.159378 3.618272 4.200739 2.759297 2.677105 11 12 13 14 15 11 C 0.000000 12 C 1.547595 0.000000 13 C 2.588924 1.543891 0.000000 14 C 3.057960 2.616700 1.552009 0.000000 15 C 2.610119 3.004705 2.555047 1.524967 0.000000 16 H 1.105624 2.198227 3.535431 4.036228 3.538162 17 H 2.169321 1.107447 2.173895 2.967602 3.465413 18 H 3.519042 2.167067 1.106863 2.172900 3.485830 19 H 3.530489 2.972539 2.181036 1.109082 2.149492 20 H 5.707591 6.259466 6.067523 4.714906 3.933773 21 H 5.095956 4.980924 4.926408 3.975450 4.079232 22 H 5.462582 5.772820 6.333521 5.697790 5.352168 23 H 3.242040 3.436102 4.245309 4.026098 3.823945 24 H 4.033572 3.544644 2.184920 1.103409 2.182614 25 H 2.947424 2.171398 1.106111 2.177509 2.927005 26 H 2.181187 1.104575 2.175426 3.545376 3.986137 27 H 1.106315 2.202375 2.961000 3.520135 2.946636 28 H 3.498790 4.355680 5.288460 4.968150 4.211603 29 H 3.143472 3.686660 3.113638 2.220999 1.085838 30 H 4.100949 4.940313 4.780694 3.581881 2.274896 16 17 18 19 20 16 H 0.000000 17 H 2.441791 0.000000 18 H 4.333117 2.419242 0.000000 19 H 4.327059 2.901789 2.421804 0.000000 20 H 6.079722 6.107013 6.658673 4.310605 0.000000 21 H 5.359197 4.360888 5.094974 3.011864 3.060603 22 H 5.221445 5.040829 6.670538 4.952595 3.883773 23 H 3.023111 2.716303 4.654323 3.508818 4.448200 24 H 5.064545 3.963161 2.549595 1.769394 5.096517 25 H 3.959280 3.070192 1.770675 3.075112 6.733068 26 H 2.583843 1.772484 2.539527 3.966736 7.354518 27 H 1.773186 3.089689 3.965451 4.237465 6.331396 28 H 3.015513 3.960796 5.951384 4.701445 4.330936 29 H 4.110718 4.345533 4.091444 3.054683 4.394788 30 H 4.636394 5.153069 5.642215 3.714363 2.244950 21 22 23 24 25 21 H 0.000000 22 H 2.516501 0.000000 23 H 2.773496 2.398908 0.000000 24 H 4.604571 6.570781 5.071724 0.000000 25 H 5.928919 7.317841 5.205567 2.432077 0.000000 26 H 6.010433 6.678955 4.293186 4.336875 2.423812 27 H 6.068092 6.470360 4.320082 4.313879 2.898902 28 H 3.840846 2.612274 1.770322 5.996367 6.055737 29 H 5.054170 6.294272 4.834337 2.461198 3.107194 30 H 4.006453 4.779915 4.220705 4.034884 5.192623 26 27 28 29 30 26 H 0.000000 27 H 2.476687 0.000000 28 H 5.149013 4.355297 0.000000 29 H 4.520057 3.099965 4.997993 0.000000 30 H 5.957833 4.450306 3.904297 2.439871 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6906472 0.6886697 0.6005970 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3006319529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000089 -0.000067 -0.000067 Rot= 1.000000 -0.000040 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525905512364E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.35D-03 Max=6.93D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.86D-04 Max=3.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.55D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.03D-05 Max=1.68D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.82D-06 Max=2.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.54D-07 Max=4.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.63D-08 Max=4.62D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.22D-09 Max=6.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023892821 -0.005113643 0.002196781 2 6 -0.000189994 0.011517758 -0.002437704 3 6 0.003761264 0.005908285 -0.003261565 4 6 0.000481836 -0.002057990 -0.002199737 5 6 -0.007270994 -0.002567130 -0.003250112 6 6 -0.017791908 -0.003678760 0.001825420 7 1 0.000174820 -0.000343004 -0.000100839 8 1 -0.000614782 -0.000705251 -0.000697328 9 1 -0.001081420 -0.000219207 0.000362057 10 6 0.000836656 0.004990921 0.002168286 11 6 -0.002797375 -0.001422108 0.002503457 12 6 -0.001469719 -0.000668231 0.001720034 13 6 0.001557008 -0.001256267 -0.004870842 14 6 0.004696334 0.000704228 -0.000393331 15 6 0.040840270 -0.004935085 0.007123823 16 1 -0.000504825 -0.000021980 0.000061153 17 1 -0.000141592 -0.000126504 0.000200544 18 1 -0.000176579 -0.000425747 -0.000503777 19 1 -0.000501888 -0.000513926 0.000987092 20 1 -0.001882191 -0.000200073 -0.000265514 21 1 -0.000231406 0.000148763 0.000002498 22 1 0.000233187 -0.000416175 -0.000065132 23 1 0.000334958 0.000490506 -0.000213076 24 1 -0.000062377 0.000152420 -0.000758913 25 1 0.000324466 -0.000077616 -0.000717175 26 1 -0.000157650 -0.000153880 0.000280185 27 1 -0.000159256 -0.000384636 0.000179195 28 1 0.000703253 0.000652026 -0.000024974 29 1 0.004035739 -0.001075974 0.000492804 30 1 0.000946986 0.001798279 -0.000343309 ------------------------------------------------------------------- Cartesian Forces: Max 0.040840270 RMS 0.005861655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000716473 Current lowest Hessian eigenvalue = 0.0000907770 Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001067 at pt 29 Maximum DWI gradient std dev = 0.001090299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.85402 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915696 -0.911481 -0.892334 2 6 0 0.512941 0.496105 -0.613367 3 6 0 1.301552 1.551547 0.050344 4 6 0 2.724738 1.093923 0.396593 5 6 0 2.736332 -0.353891 0.906315 6 6 0 2.189290 -1.358725 -0.137322 7 1 0 3.369742 1.179443 -0.498881 8 1 0 3.765214 -0.640753 1.192349 9 1 0 2.025882 -2.335482 0.349433 10 6 0 -0.812188 0.402821 -0.842118 11 6 0 -1.969811 1.291141 -0.667559 12 6 0 -2.537137 0.925711 0.724470 13 6 0 -2.713616 -0.592385 0.940848 14 6 0 -1.489246 -1.467115 0.560046 15 6 0 -0.897849 -1.095488 -0.798391 16 1 0 -1.686691 2.359302 -0.708041 17 1 0 -1.852639 1.324509 1.498347 18 1 0 -2.952156 -0.770408 2.007086 19 1 0 -0.700922 -1.334621 1.328824 20 1 0 2.982104 -1.522401 -0.896887 21 1 0 2.127591 -0.423491 1.828212 22 1 0 3.158962 1.769621 1.156468 23 1 0 0.767714 1.841998 0.983903 24 1 0 -1.774613 -2.532562 0.591848 25 1 0 -3.592783 -0.937037 0.364891 26 1 0 -3.507529 1.432098 0.872912 27 1 0 -2.726652 1.135306 -1.459347 28 1 0 1.330855 2.467357 -0.573662 29 1 0 -1.313891 -1.632657 -1.646642 30 1 0 1.047735 -1.167846 -1.955830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490414 0.000000 3 C 2.665339 1.475254 0.000000 4 C 2.992593 2.503887 1.534524 0.000000 5 C 2.619305 2.824074 2.534161 1.534965 0.000000 6 C 1.546645 2.545026 3.048438 2.566564 1.548587 7 H 3.247939 2.939620 2.171985 1.106895 2.174143 8 H 3.541037 3.889773 3.489983 2.173688 1.105759 9 H 2.191410 3.351695 3.965236 3.500206 2.177512 10 C 2.171519 1.347960 2.565922 3.810757 4.027608 11 C 3.637062 2.607504 3.359318 4.817687 5.227905 12 C 4.232185 3.358176 3.947360 5.274763 5.429542 13 C 4.078515 3.743136 4.637997 5.719750 5.455273 14 C 2.863893 3.039718 4.142543 4.933892 4.383455 15 C 1.825275 2.134884 3.544645 4.398255 4.082065 16 H 4.183826 2.884241 3.187038 4.720392 5.434215 17 H 4.287036 3.277431 3.478099 4.713747 4.922009 18 H 4.835992 4.525232 5.226312 6.188420 5.808965 19 H 2.779575 2.932085 3.738231 4.301398 3.599313 20 H 2.154829 3.201799 3.629140 2.929928 2.162720 21 H 3.017978 3.068234 2.782792 2.169946 1.106934 22 H 4.051931 3.428642 2.172796 1.105681 2.179564 23 H 3.335237 2.104188 1.113947 2.175889 2.950153 24 H 3.473969 3.982245 5.141591 5.782187 5.019374 25 H 4.680561 4.457337 5.499682 6.636029 6.378941 26 H 5.307860 4.387401 4.880384 6.259585 6.494357 27 H 4.216343 3.408699 4.321904 5.758809 6.136633 28 H 3.419131 2.134571 1.108581 2.184176 3.482117 29 H 2.461734 2.989415 4.456395 5.283897 4.955515 30 H 1.101899 2.203848 3.388843 3.669037 3.421368 6 7 8 9 10 6 C 0.000000 7 H 2.822496 0.000000 8 H 2.183356 2.515904 0.000000 9 H 1.103489 3.857498 2.570581 0.000000 10 C 3.550867 4.267258 5.116709 4.119799 0.000000 11 C 4.959946 5.343384 6.331033 5.491105 1.469583 12 C 5.319816 6.037565 6.510940 5.621137 2.388108 13 C 5.078210 6.497648 6.483890 5.084388 2.790131 14 C 3.745624 5.633414 5.356494 3.626919 2.433338 15 C 3.168081 4.845342 5.090578 3.376876 1.501393 16 H 5.401173 5.196472 6.506541 6.078030 2.147219 17 H 5.119799 5.593140 5.959543 5.455131 2.722098 18 H 5.601702 7.074474 6.767840 5.475229 3.751519 19 H 3.240908 5.121652 4.521774 3.065353 2.782817 20 H 1.110083 2.758374 2.399056 1.768835 4.255130 21 H 2.177566 3.086697 1.770122 2.419264 4.056570 22 H 3.521464 1.770006 2.485705 4.334403 4.651078 23 H 3.677315 3.067275 3.897756 4.408727 2.810991 24 H 4.197870 6.436851 5.884660 3.813315 3.405730 25 H 5.819142 7.328188 7.410303 5.790102 3.314182 26 H 6.423629 7.017301 7.569117 6.714710 3.356427 27 H 5.668724 6.171747 7.233962 6.156675 2.140719 28 H 3.945403 2.412752 4.324956 4.939882 2.987810 29 H 3.824312 5.582264 5.902630 3.953779 2.245470 30 H 2.155587 3.608903 4.192082 2.763039 2.677063 11 12 13 14 15 11 C 0.000000 12 C 1.546979 0.000000 13 C 2.586095 1.543561 0.000000 14 C 3.057112 2.617389 1.552174 0.000000 15 C 2.619583 3.015230 2.564191 1.527485 0.000000 16 H 1.105787 2.197846 3.533534 4.035901 3.544856 17 H 2.169330 1.107458 2.174067 2.967427 3.470304 18 H 3.516918 2.166602 1.107003 2.172425 3.492357 19 H 3.534155 2.974228 2.179995 1.109066 2.149653 20 H 5.700007 6.251726 6.056685 4.703051 3.904612 21 H 5.094855 4.979788 4.924756 3.972267 4.062501 22 H 5.464462 5.774457 6.333462 5.695439 5.337419 23 H 3.244197 3.439321 4.248262 4.027871 3.818310 24 H 4.030498 3.543823 2.183533 1.103460 2.183269 25 H 2.943598 2.171064 1.106095 2.178058 2.939558 26 H 2.181169 1.104592 2.175648 3.546377 3.999047 27 H 1.106354 2.202022 2.957368 3.518767 2.959363 28 H 3.505239 4.361558 5.292779 4.971754 4.208502 29 H 3.152368 3.696450 3.120336 2.219825 1.086817 30 H 4.100225 4.941487 4.782223 3.585452 2.264994 16 17 18 19 20 16 H 0.000000 17 H 2.442638 0.000000 18 H 4.332251 2.420006 0.000000 19 H 4.331930 2.902785 2.417940 0.000000 20 H 6.074613 6.100556 6.649361 4.307404 0.000000 21 H 5.359595 4.359649 5.094720 3.013309 3.060059 22 H 5.225368 5.042931 6.672411 4.956282 3.883936 23 H 3.025621 2.720054 4.659292 3.516641 4.445230 24 H 5.062388 3.962931 2.548469 1.769466 5.085580 25 H 3.956036 3.070410 1.770586 3.074102 6.720408 26 H 2.583519 1.772402 2.538863 3.967321 7.346877 27 H 1.773174 3.089927 3.962166 4.240050 6.322157 28 H 3.022469 3.966605 5.957144 4.711964 4.330042 29 H 4.117728 4.350405 4.095987 3.052532 4.362324 30 H 4.634095 5.153187 5.644625 3.724857 2.233575 21 22 23 24 25 21 H 0.000000 22 H 2.514898 0.000000 23 H 2.773908 2.398559 0.000000 24 H 4.604777 6.570216 5.074831 0.000000 25 H 5.926864 7.317012 5.207701 2.429599 0.000000 26 H 6.009192 6.681051 4.296282 4.335957 2.424491 27 H 6.066430 6.471886 4.321976 4.308949 2.893550 28 H 3.841978 2.611927 1.770371 6.000128 6.059125 29 H 5.037905 6.280075 4.829707 2.456202 3.118252 30 H 4.004888 4.772044 4.216587 4.039648 5.193594 26 27 28 29 30 26 H 0.000000 27 H 2.477355 0.000000 28 H 5.155027 4.361441 0.000000 29 H 4.533533 3.113293 4.995606 0.000000 30 H 5.959188 4.449383 3.899391 2.426710 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6900021 0.6902002 0.6013642 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4222814590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000061 -0.000091 -0.000067 Rot= 1.000000 -0.000037 0.000023 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496209203764E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.33D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.00D-03 Max=1.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.82D-04 Max=3.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.29D-05 Max=7.38D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.63D-06 Max=1.61D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.72D-06 Max=2.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=3.24D-07 Max=4.08D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 51 RMS=4.26D-08 Max=3.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.50D-09 Max=5.21D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022274631 -0.004143946 0.002512357 2 6 -0.000028821 0.011335917 -0.002376061 3 6 0.003881391 0.006062645 -0.003252405 4 6 0.000551646 -0.002166116 -0.002262202 5 6 -0.007461425 -0.002678189 -0.003263276 6 6 -0.017822120 -0.003628547 0.001887232 7 1 0.000179109 -0.000364569 -0.000107589 8 1 -0.000637728 -0.000726059 -0.000694099 9 1 -0.001176204 -0.000206382 0.000369353 10 6 0.000818720 0.004659769 0.002078232 11 6 -0.002825002 -0.001529979 0.002310393 12 6 -0.001423231 -0.000788821 0.001699547 13 6 0.001820512 -0.001426427 -0.005077525 14 6 0.005272924 0.000545041 -0.000343146 15 6 0.038746696 -0.004471071 0.007177301 16 1 -0.000507532 -0.000034281 0.000042698 17 1 -0.000139363 -0.000133481 0.000196555 18 1 -0.000174609 -0.000460329 -0.000533021 19 1 -0.000464243 -0.000526670 0.000975881 20 1 -0.001865180 -0.000275339 -0.000227614 21 1 -0.000252162 0.000150054 -0.000003024 22 1 0.000253971 -0.000437624 -0.000069752 23 1 0.000354429 0.000531655 -0.000220366 24 1 -0.000008826 0.000140034 -0.000782547 25 1 0.000369566 -0.000097380 -0.000764426 26 1 -0.000157257 -0.000173415 0.000279019 27 1 -0.000175594 -0.000397885 0.000179001 28 1 0.000723670 0.000643793 -0.000050576 29 1 0.003696966 -0.000983346 0.000539198 30 1 0.000724327 0.001580948 -0.000219138 ------------------------------------------------------------------- Cartesian Forces: Max 0.038746696 RMS 0.005622121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001082 at pt 29 Maximum DWI gradient std dev = 0.001053187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 3.03239 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905101 -0.913283 -0.891015 2 6 0 0.512960 0.501673 -0.614528 3 6 0 1.303503 1.554587 0.048733 4 6 0 2.725029 1.092822 0.395456 5 6 0 2.732593 -0.355244 0.904702 6 6 0 2.180481 -1.360514 -0.136362 7 1 0 3.370811 1.177223 -0.499540 8 1 0 3.761399 -0.645092 1.188288 9 1 0 2.018664 -2.336660 0.351651 10 6 0 -0.811782 0.405052 -0.841108 11 6 0 -1.971215 1.290356 -0.666463 12 6 0 -2.537828 0.925287 0.725304 13 6 0 -2.712648 -0.593139 0.938287 14 6 0 -1.486506 -1.466885 0.559901 15 6 0 -0.879254 -1.097581 -0.794836 16 1 0 -1.689694 2.359065 -0.707847 17 1 0 -1.853451 1.323700 1.499491 18 1 0 -2.953193 -0.773225 2.003865 19 1 0 -0.703480 -1.337742 1.334564 20 1 0 2.971210 -1.524279 -0.898094 21 1 0 2.126030 -0.422602 1.828187 22 1 0 3.160526 1.766979 1.156042 23 1 0 0.769861 1.845259 0.982578 24 1 0 -1.774502 -2.531815 0.587210 25 1 0 -3.590465 -0.937677 0.360235 26 1 0 -3.508456 1.431011 0.874553 27 1 0 -2.727729 1.132915 -1.458296 28 1 0 1.335187 2.471132 -0.574046 29 1 0 -1.293080 -1.638171 -1.643340 30 1 0 1.051467 -1.159156 -1.957005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494095 0.000000 3 C 2.670624 1.474279 0.000000 4 C 2.998600 2.502553 1.534334 0.000000 5 C 2.622162 2.822966 2.534253 1.535019 0.000000 6 C 1.547938 2.544997 3.049781 2.568700 1.548938 7 H 3.256254 2.938860 2.171812 1.106876 2.174321 8 H 3.543144 3.888132 3.489760 2.173244 1.105837 9 H 2.193227 3.355113 3.967999 3.501745 2.177514 10 C 2.165222 1.347448 2.566647 3.809351 4.023493 11 C 3.630378 2.606884 3.362306 4.818859 5.225167 12 C 4.224522 3.358855 3.950897 5.275844 5.426719 13 C 4.066565 3.743581 4.640420 5.718869 5.450538 14 C 2.851564 3.041771 4.144242 4.931143 4.376692 15 C 1.796423 2.128000 3.536952 4.382409 4.060164 16 H 4.180284 2.882759 3.190427 4.723391 5.433637 17 H 4.281148 3.277912 3.482007 4.715367 4.919800 18 H 4.825596 4.527202 5.230746 6.189613 5.806120 19 H 2.778651 2.943150 3.747921 4.306302 3.599539 20 H 2.154570 3.198106 3.627278 2.929691 2.161864 21 H 3.020843 3.069712 2.784292 2.169798 1.106923 22 H 4.057240 3.427174 2.172506 1.105730 2.179480 23 H 3.337393 2.102847 1.114150 2.175673 2.949677 24 H 3.461945 3.984809 5.144196 5.781049 5.015193 25 H 4.666512 4.456455 5.500848 6.633975 6.373126 26 H 5.300229 4.387804 4.883872 6.261010 6.491711 27 H 4.207872 3.407709 4.324324 5.759390 6.132984 28 H 3.426325 2.134587 1.108562 2.184338 3.482505 29 H 2.433815 2.983147 4.449613 5.268795 4.934011 30 H 1.103726 2.202405 3.383919 3.661459 3.414942 6 7 8 9 10 6 C 0.000000 7 H 2.826463 0.000000 8 H 2.183078 2.514389 0.000000 9 H 1.103269 3.860078 2.568753 0.000000 10 C 3.545071 4.266966 5.112264 4.117170 0.000000 11 C 4.954261 5.345831 6.328422 5.487344 1.469200 12 C 5.313171 6.039514 6.508511 5.616185 2.388205 13 C 5.068180 6.496922 6.479081 5.076349 2.788534 14 C 3.734018 5.630919 5.348900 3.617471 2.433562 15 C 3.140812 4.829594 5.066872 3.353756 1.504858 16 H 5.398158 5.200851 6.506512 6.076536 2.146312 17 H 5.114062 5.595578 5.958149 5.450601 2.721652 18 H 5.592860 7.075613 6.765156 5.467495 3.750712 19 H 3.237495 5.127263 4.520654 3.061703 2.789732 20 H 1.110094 2.759826 2.397991 1.768946 4.246952 21 H 2.177635 3.086621 1.770143 2.419774 4.054736 22 H 3.523068 1.770024 2.485996 4.334830 4.650020 23 H 3.676800 3.067227 3.897880 4.409765 2.810982 24 H 4.187767 6.435233 5.879389 3.805480 3.404718 25 H 5.807686 7.326075 7.404133 5.780965 3.311679 26 H 6.417053 7.019747 7.566996 6.709533 3.356804 27 H 5.661734 6.173602 7.230111 6.151595 2.140458 28 H 3.948113 2.413197 4.324717 4.943574 2.991569 29 H 3.796538 5.566560 5.878102 3.928807 2.247217 30 H 2.151734 3.600309 4.183404 2.766203 2.676503 11 12 13 14 15 11 C 0.000000 12 C 1.546395 0.000000 13 C 2.583118 1.543224 0.000000 14 C 3.056352 2.618229 1.552428 0.000000 15 C 2.628898 3.025506 2.572842 1.529854 0.000000 16 H 1.105941 2.197492 3.531529 4.035637 3.551448 17 H 2.169409 1.107461 2.174267 2.967296 3.474996 18 H 3.514726 2.166146 1.107135 2.171950 3.498451 19 H 3.538101 2.976127 2.179042 1.109014 2.150097 20 H 5.692398 6.243820 6.045292 4.690445 3.875410 21 H 5.093615 4.978426 4.922785 3.968563 4.045686 22 H 5.466577 5.776264 6.333384 5.692818 5.322730 23 H 3.246652 3.442869 4.251543 4.029907 3.813016 24 H 4.027329 3.543062 2.182164 1.103522 2.183700 25 H 2.939423 2.170704 1.106080 2.178662 2.951343 26 H 2.181198 1.104605 2.175903 3.547547 4.011651 27 H 1.106391 2.201654 2.953490 3.517487 2.971894 28 H 3.512131 4.367858 5.297345 4.975516 4.205735 29 H 3.160763 3.705561 3.126030 2.218337 1.087864 30 H 4.099050 4.941934 4.782432 3.587592 2.254353 16 17 18 19 20 16 H 0.000000 17 H 2.443592 0.000000 18 H 4.331403 2.420933 0.000000 19 H 4.337101 2.903947 2.414094 0.000000 20 H 6.069644 6.093994 6.639578 4.303824 0.000000 21 H 5.359933 4.358197 5.094340 3.014510 3.059515 22 H 5.229654 5.045238 6.674504 4.960011 3.884289 23 H 3.028356 2.724150 4.664828 3.525071 4.442595 24 H 5.060145 3.962762 2.547324 1.769586 5.073760 25 H 3.952498 3.070659 1.770503 3.073117 6.706942 26 H 2.583248 1.772316 2.538172 3.968059 7.339080 27 H 1.773171 3.090189 3.958632 4.242853 6.312877 28 H 3.029911 3.972854 5.963360 4.722973 4.329536 29 H 4.124360 4.354777 4.099538 3.050540 4.330419 30 H 4.631656 5.152716 5.645771 3.734455 2.222616 21 22 23 24 25 21 H 0.000000 22 H 2.513210 0.000000 23 H 2.774426 2.398228 0.000000 24 H 4.604666 6.569452 5.078275 0.000000 25 H 5.924398 7.316034 5.210037 2.427038 0.000000 26 H 6.007723 6.683370 4.299683 4.335107 2.425269 27 H 6.064617 6.473666 4.324169 4.303834 2.887685 28 H 3.843156 2.611685 1.770419 6.004011 6.062582 29 H 5.021894 6.266274 4.825500 2.450657 3.127776 30 H 4.003108 4.764605 4.212714 4.042687 5.192897 26 27 28 29 30 26 H 0.000000 27 H 2.478020 0.000000 28 H 5.161508 4.368066 0.000000 29 H 4.546158 3.125920 4.993750 0.000000 30 H 5.959831 4.447991 3.895133 2.413450 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894438 0.6917842 0.6021528 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5518268786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000035 -0.000117 -0.000068 Rot= 1.000000 -0.000034 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467964132139E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.31D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.99D-04 Max=1.22D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.78D-04 Max=3.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.07D-05 Max=7.15D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.06D-06 Max=1.53D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.63D-06 Max=2.19D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.98D-07 Max=3.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 42 RMS=3.97D-08 Max=3.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.25D-09 Max=4.44D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020222249 -0.003101299 0.002744431 2 6 0.000105626 0.011073196 -0.002303407 3 6 0.003979113 0.006184007 -0.003238802 4 6 0.000618686 -0.002273672 -0.002316681 5 6 -0.007593335 -0.002770439 -0.003228973 6 6 -0.017649341 -0.003574436 0.001971742 7 1 0.000181765 -0.000386803 -0.000114677 8 1 -0.000656488 -0.000739973 -0.000679777 9 1 -0.001265206 -0.000191129 0.000381095 10 6 0.000812499 0.004312743 0.001991177 11 6 -0.002828272 -0.001626324 0.002106797 12 6 -0.001359018 -0.000922553 0.001659115 13 6 0.002077736 -0.001609390 -0.005230410 14 6 0.005771966 0.000374273 -0.000238725 15 6 0.035989883 -0.003962955 0.007149259 16 1 -0.000509112 -0.000045853 0.000023133 17 1 -0.000135700 -0.000140546 0.000190472 18 1 -0.000176076 -0.000491872 -0.000558449 19 1 -0.000415269 -0.000529974 0.000950110 20 1 -0.001821394 -0.000360376 -0.000176818 21 1 -0.000273805 0.000151023 -0.000008578 22 1 0.000274054 -0.000456904 -0.000075655 23 1 0.000372776 0.000572003 -0.000228075 24 1 0.000050612 0.000123615 -0.000786393 25 1 0.000415600 -0.000118403 -0.000809298 26 1 -0.000155807 -0.000194900 0.000275892 27 1 -0.000188034 -0.000411066 0.000176384 28 1 0.000741897 0.000630970 -0.000078182 29 1 0.003327958 -0.000888008 0.000572201 30 1 0.000528937 0.001375047 -0.000118910 ------------------------------------------------------------------- Cartesian Forces: Max 0.035989883 RMS 0.005306512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001091 at pt 29 Maximum DWI gradient std dev = 0.001083728 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 3.21075 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894983 -0.914635 -0.889515 2 6 0 0.513047 0.507455 -0.615726 3 6 0 1.305631 1.557888 0.047019 4 6 0 2.725374 1.091588 0.394215 5 6 0 2.728549 -0.356732 0.903012 6 6 0 2.171226 -1.362396 -0.135285 7 1 0 3.371964 1.174709 -0.500290 8 1 0 3.757226 -0.649787 1.184083 9 1 0 2.010417 -2.337814 0.354110 10 6 0 -0.811352 0.407245 -0.840074 11 6 0 -1.972709 1.289472 -0.665402 12 6 0 -2.538527 0.924759 0.726167 13 6 0 -2.711482 -0.594044 0.935489 14 6 0 -1.483342 -1.466734 0.559816 15 6 0 -0.861029 -1.099533 -0.791082 16 1 0 -1.692907 2.358743 -0.707765 17 1 0 -1.854292 1.322791 1.500669 18 1 0 -2.954323 -0.776419 2.000283 19 1 0 -0.705863 -1.341060 1.340486 20 1 0 2.959948 -1.526856 -0.899016 21 1 0 2.124223 -0.421646 1.828126 22 1 0 3.162321 1.764046 1.155545 23 1 0 0.772265 1.848993 0.981111 24 1 0 -1.773993 -2.531137 0.582308 25 1 0 -3.587701 -0.938497 0.354991 26 1 0 -3.509433 1.429708 0.876279 27 1 0 -2.728944 1.130281 -1.457199 28 1 0 1.339919 2.475066 -0.574637 29 1 0 -1.273269 -1.643444 -1.639649 30 1 0 1.054311 -1.151116 -1.957665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497723 0.000000 3 C 2.675649 1.473374 0.000000 4 C 3.003869 2.501117 1.534161 0.000000 5 C 2.624190 2.821672 2.534400 1.535094 0.000000 6 C 1.548596 2.544941 3.051319 2.570893 1.549203 7 H 3.263785 2.938020 2.171659 1.106855 2.174523 8 H 3.544346 3.886286 3.489564 2.172786 1.105920 9 H 2.194592 3.358311 3.970834 3.503366 2.177543 10 C 2.159025 1.346999 2.567593 3.807916 4.019068 11 C 3.623806 2.606339 3.365577 4.820159 5.222235 12 C 4.216964 3.359601 3.954699 5.276995 5.423613 13 C 4.054628 3.743949 4.642993 5.717844 5.445301 14 C 2.839331 3.043828 4.146043 4.928055 4.369201 15 C 1.768461 2.121613 3.529691 4.366718 4.038165 16 H 4.176747 2.881314 3.194104 4.726653 5.433017 17 H 4.275226 3.278443 3.486184 4.717100 4.917358 18 H 4.815308 4.529292 5.235594 6.190950 5.803031 19 H 2.778029 2.954574 3.758066 4.311217 3.599371 20 H 2.153830 3.194682 3.625933 2.929799 2.161028 21 H 3.023184 3.071079 2.785855 2.169645 1.106914 22 H 4.061825 3.425649 2.172240 1.105778 2.179364 23 H 3.339453 2.101621 1.114338 2.175487 2.949299 24 H 3.450039 3.987340 5.146916 5.779604 5.010366 25 H 4.652291 4.455244 5.501953 6.631568 6.366615 26 H 5.292717 4.388277 4.887632 6.262550 6.488798 27 H 4.199618 3.406831 4.327046 5.760106 6.129114 28 H 3.433248 2.134690 1.108534 2.184530 3.482932 29 H 2.407318 2.977534 4.443433 5.254156 4.912769 30 H 1.105556 2.201051 3.379441 3.654246 3.408459 6 7 8 9 10 6 C 0.000000 7 H 2.830531 0.000000 8 H 2.182645 2.512832 0.000000 9 H 1.103090 3.862853 2.567028 0.000000 10 C 3.538945 4.266683 5.107488 4.113855 0.000000 11 C 4.948296 5.348454 6.325621 5.482873 1.468872 12 C 5.306124 6.041570 6.505796 5.610321 2.388318 13 C 5.057446 6.496019 6.473723 5.067057 2.786700 14 C 3.721548 5.628059 5.340474 3.606584 2.433733 15 C 3.113477 4.814039 5.042998 3.330166 1.508392 16 H 5.395011 5.205564 6.506481 6.074524 2.145458 17 H 5.107971 5.598170 5.956544 5.445236 2.721217 18 H 5.583482 7.076841 6.762182 5.458615 3.749801 19 H 3.233574 5.132857 4.519013 3.056899 2.796880 20 H 1.110141 2.761737 2.396707 1.769064 4.238740 21 H 2.177660 3.086540 1.770181 2.420201 4.052647 22 H 3.524649 1.770045 2.486226 4.335255 4.649030 23 H 3.676473 3.067188 3.898088 4.410840 2.811263 24 H 4.176799 6.433210 5.873329 3.796210 3.403518 25 H 5.795283 7.323529 7.397209 5.770356 3.308672 26 H 6.410071 7.022364 7.564614 6.703405 3.357222 27 H 5.654429 6.175656 7.226024 6.145736 2.140277 28 H 3.950977 2.413641 4.324486 4.947318 2.995715 29 H 3.769171 5.551425 5.853776 3.903821 2.249002 30 H 2.147838 3.592341 4.174645 2.768880 2.675481 11 12 13 14 15 11 C 0.000000 12 C 1.545842 0.000000 13 C 2.579974 1.542884 0.000000 14 C 3.055701 2.619223 1.552755 0.000000 15 C 2.637986 3.035424 2.580841 1.532003 0.000000 16 H 1.106086 2.197168 3.529409 4.035463 3.557898 17 H 2.169561 1.107456 2.174501 2.967197 3.479417 18 H 3.512456 2.165702 1.107257 2.171466 3.503997 19 H 3.542341 2.978251 2.178202 1.108925 2.150812 20 H 5.684838 6.235772 6.033296 4.677032 3.846312 21 H 5.092196 4.976781 4.920423 3.964259 4.028835 22 H 5.468967 5.778272 6.333290 5.689905 5.308181 23 H 3.249455 3.446817 4.255233 4.032283 3.808166 24 H 4.024093 3.542376 2.180815 1.103602 2.183848 25 H 2.934833 2.170314 1.106068 2.179292 2.962120 26 H 2.181277 1.104612 2.176190 3.548884 4.023829 27 H 1.106425 2.201270 2.949332 3.516299 2.984106 28 H 3.519570 4.374686 5.302241 4.979515 4.203424 29 H 3.168653 3.713977 3.130660 2.216529 1.088966 30 H 4.097471 4.941730 4.781409 3.588455 2.243236 16 17 18 19 20 16 H 0.000000 17 H 2.444672 0.000000 18 H 4.330582 2.422058 0.000000 19 H 4.342595 2.905279 2.410337 0.000000 20 H 6.064941 6.087354 6.629305 4.299774 0.000000 21 H 5.360204 4.356474 5.093833 3.015377 3.058959 22 H 5.234388 5.047793 6.676891 4.963741 3.884870 23 H 3.031373 2.728668 4.671077 3.534183 4.440405 24 H 5.057845 3.962650 2.546147 1.769751 5.060938 25 H 3.948606 3.070946 1.770430 3.072173 6.692563 26 H 2.583035 1.772227 2.537426 3.968961 7.331155 27 H 1.773174 3.090479 3.954805 4.245871 6.303605 28 H 3.037974 3.979650 5.970166 4.734526 4.329560 29 H 4.130618 4.358638 4.102045 3.048702 4.299099 30 H 4.629100 5.151724 5.645786 3.743273 2.212096 21 22 23 24 25 21 H 0.000000 22 H 2.511426 0.000000 23 H 2.775072 2.397917 0.000000 24 H 4.604140 6.568439 5.082127 0.000000 25 H 5.921430 7.314876 5.212622 2.424399 0.000000 26 H 6.005964 6.685961 4.303456 4.334336 2.426163 27 H 6.062596 6.475731 4.326705 4.298547 2.881204 28 H 3.844391 2.611556 1.770466 6.008081 6.066140 29 H 5.006117 6.252883 4.821795 2.444548 3.135622 30 H 4.001132 4.757515 4.209111 4.044160 5.190555 26 27 28 29 30 26 H 0.000000 27 H 2.478698 0.000000 28 H 5.168573 4.375273 0.000000 29 H 4.557915 3.137805 4.992507 0.000000 30 H 5.959837 4.446151 3.891469 2.400240 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6889664 0.6934251 0.6029630 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6891021450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= 0.000010 -0.000146 -0.000070 Rot= 1.000000 -0.000031 0.000022 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.441509336130E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.29D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.96D-04 Max=1.24D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.74D-04 Max=3.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.87D-05 Max=6.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.57D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.55D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.77D-07 Max=2.96D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 42 RMS=3.72D-08 Max=2.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.09D-09 Max=3.51D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017773450 -0.001993576 0.002865454 2 6 0.000216208 0.010723309 -0.002218355 3 6 0.004052217 0.006267342 -0.003225125 4 6 0.000681349 -0.002379874 -0.002363120 5 6 -0.007657563 -0.002839652 -0.003139323 6 6 -0.017252201 -0.003523311 0.002083449 7 1 0.000182567 -0.000409840 -0.000122183 8 1 -0.000670239 -0.000745553 -0.000652525 9 1 -0.001346942 -0.000173192 0.000398303 10 6 0.000811808 0.003954356 0.001909642 11 6 -0.002806533 -0.001706061 0.001896201 12 6 -0.001277260 -0.001070819 0.001599405 13 6 0.002317584 -0.001804550 -0.005318330 14 6 0.006171012 0.000191450 -0.000075329 15 6 0.032604096 -0.003409088 0.007027282 16 1 -0.000509679 -0.000056234 0.000003044 17 1 -0.000130594 -0.000147822 0.000182348 18 1 -0.000181915 -0.000519463 -0.000579028 19 1 -0.000355055 -0.000522007 0.000909435 20 1 -0.001748597 -0.000455865 -0.000111707 21 1 -0.000296342 0.000151935 -0.000013963 22 1 0.000293035 -0.000473336 -0.000083231 23 1 0.000389538 0.000611064 -0.000236664 24 1 0.000114835 0.000102785 -0.000766601 25 1 0.000461354 -0.000140265 -0.000850443 26 1 -0.000153242 -0.000218240 0.000270728 27 1 -0.000196255 -0.000423718 0.000171346 28 1 0.000757606 0.000613187 -0.000108050 29 1 0.002936509 -0.000790300 0.000590264 30 1 0.000366149 0.001187337 -0.000042924 ------------------------------------------------------------------- Cartesian Forces: Max 0.032604096 RMS 0.004921302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001080 at pt 29 Maximum DWI gradient std dev = 0.001183237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 3.38910 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885504 -0.915449 -0.887858 2 6 0 0.513199 0.513501 -0.616973 3 6 0 1.307976 1.561506 0.045166 4 6 0 2.725783 1.090189 0.392844 5 6 0 2.724144 -0.358378 0.901248 6 6 0 2.161480 -1.364413 -0.134043 7 1 0 3.373215 1.171820 -0.501158 8 1 0 3.752624 -0.654889 1.179757 9 1 0 2.000933 -2.338934 0.356920 10 6 0 -0.810886 0.409415 -0.838997 11 6 0 -1.974311 1.288472 -0.664373 12 6 0 -2.539233 0.924096 0.727065 13 6 0 -2.710086 -0.595142 0.932423 14 6 0 -1.479712 -1.466679 0.559835 15 6 0 -0.843358 -1.101318 -0.787108 16 1 0 -1.696395 2.358330 -0.707814 17 1 0 -1.855163 1.321753 1.501884 18 1 0 -2.955609 -0.780060 1.996277 19 1 0 -0.707996 -1.344560 1.346587 20 1 0 2.948329 -1.530346 -0.899517 21 1 0 2.122102 -0.420601 1.828027 22 1 0 3.164394 1.760763 1.154947 23 1 0 0.774982 1.853309 0.979457 24 1 0 -1.772989 -2.530564 0.577216 25 1 0 -3.584395 -0.939540 0.349032 26 1 0 -3.510473 1.428129 0.878110 27 1 0 -2.730305 1.127337 -1.456052 28 1 0 1.345154 2.479197 -0.575494 29 1 0 -1.254508 -1.648485 -1.635571 30 1 0 1.056399 -1.143589 -1.957908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501295 0.000000 3 C 2.680359 1.472554 0.000000 4 C 3.008224 2.499566 1.534013 0.000000 5 C 2.625229 2.820186 2.534633 1.535195 0.000000 6 C 1.548521 2.544918 3.053127 2.573153 1.549363 7 H 3.270311 2.937088 2.171529 1.106829 2.174751 8 H 3.544474 3.884231 3.489414 2.172310 1.106009 9 H 2.195441 3.361280 3.973765 3.505079 2.177597 10 C 2.152996 1.346599 2.568781 3.806431 4.014274 11 C 3.617424 2.605865 3.369184 4.821609 5.219077 12 C 4.209599 3.360412 3.958825 5.278228 5.420168 13 C 4.042807 3.744234 4.645770 5.716657 5.439475 14 C 2.827351 3.045929 4.148011 4.924596 4.360883 15 C 1.741741 2.115852 3.523003 4.351294 4.016165 16 H 4.173278 2.879923 3.198149 4.730253 5.432380 17 H 4.269332 3.279020 3.490696 4.718969 4.914637 18 H 4.805279 4.531557 5.240985 6.192499 5.799698 19 H 2.777791 2.966358 3.768695 4.316071 3.598676 20 H 2.152552 3.191708 3.625291 2.930346 2.160214 21 H 3.024909 3.072318 2.787497 2.169485 1.106907 22 H 4.065526 3.424062 2.172005 1.105825 2.179207 23 H 3.341422 2.100525 1.114509 2.175337 2.949052 24 H 3.438404 3.989871 5.149802 5.777784 5.004757 25 H 4.637939 4.453625 5.502987 6.628731 6.359273 26 H 5.285415 4.388822 4.891731 6.264230 6.485568 27 H 4.191646 3.406049 4.330113 5.760963 6.124968 28 H 3.439836 2.134907 1.108493 2.184756 3.483420 29 H 2.382450 2.972627 4.437932 5.239992 4.891779 30 H 1.107367 2.199800 3.375372 3.647279 3.401868 6 7 8 9 10 6 C 0.000000 7 H 2.834705 0.000000 8 H 2.182026 2.511234 0.000000 9 H 1.102956 3.865857 2.565441 0.000000 10 C 3.532475 4.266392 5.102326 4.109740 0.000000 11 C 4.942045 5.351288 6.322598 5.477561 1.468602 12 C 5.298630 6.043752 6.502737 5.603346 2.388436 13 C 5.045918 6.494910 6.467717 5.056256 2.784605 14 C 3.708126 5.624792 5.331101 3.594008 2.433883 15 C 3.086221 4.798792 5.019054 3.306129 1.511972 16 H 5.391774 5.210706 6.506476 6.071918 2.144669 17 H 5.101487 5.600946 5.954675 5.438847 2.720772 18 H 5.573538 7.078208 6.758902 5.448384 3.748795 19 H 3.229017 5.138347 4.516703 3.050658 2.804245 20 H 1.110232 2.764222 2.395141 1.769182 4.230607 21 H 2.177625 3.086452 1.770239 2.420504 4.050229 22 H 3.526196 1.770069 2.486364 4.335666 4.648097 23 H 3.676410 3.067158 3.898401 4.411962 2.811864 24 H 4.164834 6.430703 5.866311 3.785200 3.402172 25 H 5.781778 7.320451 7.389383 5.757974 3.305063 26 H 6.402639 7.025185 7.561913 6.696118 3.357678 27 H 5.646776 6.177925 7.221647 6.138935 2.140173 28 H 3.954061 2.414082 4.324270 4.951144 3.000323 29 H 3.742226 5.536861 5.829637 3.878741 2.250840 30 H 2.143933 3.584812 4.165741 2.771177 2.674049 11 12 13 14 15 11 C 0.000000 12 C 1.545317 0.000000 13 C 2.576649 1.542546 0.000000 14 C 3.055188 2.620374 1.553133 0.000000 15 C 2.646736 3.044834 2.587987 1.533849 0.000000 16 H 1.106219 2.196879 3.527172 4.035416 3.564144 17 H 2.169786 1.107442 2.174779 2.967116 3.483462 18 H 3.510103 2.165276 1.107367 2.170963 3.508852 19 H 3.546882 2.980611 2.177505 1.108800 2.151777 20 H 5.677448 6.227631 6.020654 4.662757 3.817537 21 H 5.090539 4.974773 4.917582 3.959249 4.012014 22 H 5.471679 5.780524 6.333192 5.686674 5.293879 23 H 3.252665 3.451255 4.259440 4.035102 3.803892 24 H 4.020834 3.541788 2.179492 1.103705 2.183653 25 H 2.929743 2.169888 1.106061 2.179910 2.971577 26 H 2.181410 1.104613 2.176509 3.550381 4.035412 27 H 1.106457 2.200867 2.944852 3.515211 2.995823 28 H 3.527686 4.382175 5.307574 4.983851 4.201720 29 H 3.176012 3.721658 3.134140 2.214402 1.090103 30 H 4.095529 4.940949 4.779249 3.588214 2.231958 16 17 18 19 20 16 H 0.000000 17 H 2.445908 0.000000 18 H 4.329806 2.423432 0.000000 19 H 4.348436 2.906775 2.406766 0.000000 20 H 6.060694 6.080686 6.618537 4.295138 0.000000 21 H 5.360398 4.354401 5.093198 3.015782 3.058379 22 H 5.239679 5.050648 6.679675 4.967410 3.885731 23 H 3.034738 2.733706 4.678233 3.544062 4.438818 24 H 5.055537 3.962589 2.544914 1.769956 5.046981 25 H 3.944289 3.071279 1.770373 3.071291 6.677156 26 H 2.582887 1.772134 2.536587 3.970032 7.323159 27 H 1.773182 3.090802 3.950633 4.249094 6.294434 28 H 3.046824 3.987130 5.977735 4.746676 4.330312 29 H 4.136491 4.361963 4.103440 3.047016 4.268439 30 H 4.626451 5.150269 5.644815 3.751422 2.202083 21 22 23 24 25 21 H 0.000000 22 H 2.509533 0.000000 23 H 2.775873 2.397634 0.000000 24 H 4.603064 6.567115 5.086482 0.000000 25 H 5.917840 7.313500 5.215517 2.421697 0.000000 26 H 6.003836 6.688881 4.307688 4.333663 2.427189 27 H 6.060292 6.478119 4.329640 4.293119 2.873983 28 H 3.845697 2.611553 1.770509 6.012425 6.069840 29 H 4.990561 6.239924 4.818689 2.437890 3.141596 30 H 3.998967 4.750660 4.205795 4.044254 5.186577 26 27 28 29 30 26 H 0.000000 27 H 2.479405 0.000000 28 H 5.176371 4.383181 0.000000 29 H 4.568755 3.148871 4.991969 0.000000 30 H 5.959283 4.443883 3.888319 2.387282 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6885625 0.6951253 0.6037945 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8336817144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000014 -0.000180 -0.000074 Rot= 1.000000 -0.000028 0.000022 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.417136960930E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.27D-03 Max=6.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.94D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.70D-04 Max=3.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.71D-05 Max=6.63D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.13D-06 Max=1.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.47D-06 Max=1.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.59D-07 Max=2.58D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.52D-08 Max=2.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.96D-09 Max=3.44D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015005281 -0.000836092 0.002848862 2 6 0.000305406 0.010280698 -0.002118205 3 6 0.004098036 0.006304935 -0.003215740 4 6 0.000737851 -0.002483229 -0.002401196 5 6 -0.007642601 -0.002880475 -0.002984961 6 6 -0.016609706 -0.003481442 0.002225888 7 1 0.000181231 -0.000433778 -0.000130179 8 1 -0.000677923 -0.000741084 -0.000610163 9 1 -0.001419769 -0.000152058 0.000421814 10 6 0.000810085 0.003591337 0.001836311 11 6 -0.002759314 -0.001763379 0.001682286 12 6 -0.001178477 -0.001235097 0.001521350 13 6 0.002526205 -0.002010925 -0.005328830 14 6 0.006448125 -0.000002468 0.000148958 15 6 0.028668304 -0.002807070 0.006795472 16 1 -0.000509250 -0.000064933 -0.000016802 17 1 -0.000123992 -0.000155498 0.000172262 18 1 -0.000192977 -0.000542088 -0.000593568 19 1 -0.000284112 -0.000500594 0.000853935 20 1 -0.001645365 -0.000562051 -0.000031281 21 1 -0.000319726 0.000153138 -0.000018920 22 1 0.000310396 -0.000485993 -0.000092984 23 1 0.000404202 0.000648222 -0.000246631 24 1 0.000182583 0.000077316 -0.000719681 25 1 0.000505196 -0.000162444 -0.000885994 26 1 -0.000149454 -0.000243170 0.000263425 27 1 -0.000199973 -0.000435126 0.000163919 28 1 0.000770297 0.000589764 -0.000140607 29 1 0.002530641 -0.000689696 0.000592012 30 1 0.000239362 0.001023279 0.000009248 ------------------------------------------------------------------- Cartesian Forces: Max 0.028668304 RMS 0.004479111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001033 at pt 29 Maximum DWI gradient std dev = 0.001343199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 3.56743 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876868 -0.915603 -0.886091 2 6 0 0.513419 0.519862 -0.618281 3 6 0 1.310584 1.565507 0.043124 4 6 0 2.726269 1.088580 0.391309 5 6 0 2.719320 -0.360211 0.899423 6 6 0 2.151211 -1.366616 -0.132572 7 1 0 3.374578 1.168445 -0.502180 8 1 0 3.747515 -0.660444 1.175369 9 1 0 1.989951 -2.339999 0.360226 10 6 0 -0.810375 0.411581 -0.837851 11 6 0 -1.976041 1.287341 -0.663373 12 6 0 -2.539944 0.923255 0.728001 13 6 0 -2.708427 -0.596488 0.929059 14 6 0 -1.475572 -1.466745 0.560018 15 6 0 -0.826490 -1.102888 -0.782910 16 1 0 -1.700239 2.357818 -0.708014 17 1 0 -1.856070 1.320547 1.503143 18 1 0 -2.957136 -0.784230 1.991777 19 1 0 -0.709773 -1.348203 1.352850 20 1 0 2.936404 -1.535044 -0.899403 21 1 0 2.119579 -0.419435 1.827884 22 1 0 3.166808 1.757062 1.154205 23 1 0 0.778083 1.858346 0.977549 24 1 0 -1.771359 -2.530144 0.572061 25 1 0 -3.580433 -0.940861 0.342210 26 1 0 -3.511587 1.426193 0.880068 27 1 0 -2.731819 1.124008 -1.454852 28 1 0 1.351015 2.483558 -0.576699 29 1 0 -1.236901 -1.653272 -1.631120 30 1 0 1.057880 -1.136412 -1.957835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504785 0.000000 3 C 2.684671 1.471836 0.000000 4 C 3.011442 2.497882 1.533902 0.000000 5 C 2.625100 2.818502 2.534990 1.535325 0.000000 6 C 1.547629 2.545010 3.055302 2.575486 1.549391 7 H 3.275546 2.936047 2.171425 1.106800 2.175004 8 H 3.543351 3.881968 3.489337 2.171815 1.106107 9 H 2.195715 3.363990 3.976817 3.506891 2.177676 10 C 2.147215 1.346242 2.570240 3.804867 4.009056 11 C 3.611323 2.605469 3.373191 4.823233 5.215666 12 C 4.202535 3.361284 3.963346 5.279555 5.416321 13 C 4.031247 3.744435 4.648823 5.715291 5.432969 14 C 2.815841 3.048128 4.150228 4.920733 4.351636 15 C 1.716727 2.110871 3.517065 4.336290 3.994318 16 H 4.169949 2.878613 3.202658 4.734284 5.431762 17 H 4.263538 3.279636 3.495620 4.720997 4.911580 18 H 4.795724 4.534072 5.247089 6.194352 5.796135 19 H 2.778026 2.978460 3.779806 4.320747 3.597277 20 H 2.150714 3.189439 3.625612 2.931467 2.159428 21 H 3.025917 3.073395 2.789237 2.169316 1.106905 22 H 4.068141 3.422402 2.171810 1.105872 2.178992 23 H 3.343307 2.099585 1.114658 2.175235 2.948983 24 H 3.427252 3.992451 5.152912 5.775507 4.998197 25 H 4.623516 4.451504 5.503943 6.625370 6.350947 26 H 5.278434 4.389437 4.896245 6.266076 6.481961 27 H 4.184032 3.405351 4.333575 5.761969 6.120493 28 H 3.445988 2.135274 1.108437 2.185023 3.483994 29 H 2.359501 2.968497 4.433206 5.226345 4.871071 30 H 1.109124 2.198656 3.371656 3.640410 3.395113 6 7 8 9 10 6 C 0.000000 7 H 2.838974 0.000000 8 H 2.181186 2.509599 0.000000 9 H 1.102873 3.869124 2.564058 0.000000 10 C 3.525677 4.266070 5.096730 4.104681 0.000000 11 C 4.935529 5.354367 6.319330 5.471237 1.468392 12 C 5.290656 6.046077 6.499261 5.595001 2.388537 13 C 5.033512 6.493566 6.460956 5.043626 2.782225 14 C 3.693679 5.621072 5.320660 3.579433 2.434056 15 C 3.059280 4.784008 4.995211 3.281698 1.515550 16 H 5.388526 5.216392 6.506540 6.068617 2.143957 17 H 5.094577 5.603939 5.952472 5.431181 2.720285 18 H 5.563025 7.079786 6.755309 5.436547 3.747711 19 H 3.223670 5.143596 4.513527 3.042609 2.811784 20 H 1.110371 2.767424 2.393220 1.769291 4.222735 21 H 2.177508 3.086355 1.770321 2.420617 4.047390 22 H 3.527690 1.770099 2.486364 4.336047 4.647213 23 H 3.676715 3.067140 3.898842 4.413141 2.812829 24 H 4.151730 6.427614 5.858133 3.772066 3.400747 25 H 5.767013 7.316717 7.380489 5.743439 3.300736 26 H 6.394725 7.028251 7.558824 6.687403 3.358158 27 H 5.638760 6.180424 7.216932 6.130984 2.140138 28 H 3.957449 2.414515 4.324084 4.955075 3.005478 29 H 3.715794 5.522892 5.805729 3.853521 2.252735 30 H 2.140082 3.577484 4.156639 2.773226 2.672269 11 12 13 14 15 11 C 0.000000 12 C 1.544819 0.000000 13 C 2.573138 1.542216 0.000000 14 C 3.054855 2.621680 1.553535 0.000000 15 C 2.654986 3.053528 2.594026 1.535303 0.000000 16 H 1.106337 2.196637 3.524823 4.035549 3.570088 17 H 2.170089 1.107417 2.175111 2.967028 3.486991 18 H 3.507673 2.164875 1.107462 2.170436 3.512846 19 H 3.551715 2.983201 2.176992 1.108641 2.152969 20 H 5.670422 6.219491 6.007352 4.647591 3.789419 21 H 5.088571 4.972296 4.914151 3.953411 3.995332 22 H 5.474771 5.783070 6.333109 5.683105 5.279977 23 H 3.256358 3.456295 4.264307 4.038505 3.800365 24 H 4.017633 3.541328 2.178203 1.103835 2.183068 25 H 2.924064 2.169419 1.106065 2.180467 2.979321 26 H 2.181602 1.104608 2.176856 3.552024 4.046170 27 H 1.106488 2.200446 2.940015 3.514236 3.006801 28 H 3.536630 4.390484 5.313479 4.988648 4.200790 29 H 3.182776 3.728520 3.136352 2.211977 1.091247 30 H 4.093274 4.939664 4.776060 3.587071 2.220906 16 17 18 19 20 16 H 0.000000 17 H 2.447331 0.000000 18 H 4.329102 2.425118 0.000000 19 H 4.354627 2.908403 2.403525 0.000000 20 H 6.057182 6.074078 6.607303 4.289774 0.000000 21 H 5.360497 4.351871 5.092443 3.015543 3.057757 22 H 5.245656 5.053870 6.682992 4.970916 3.886947 23 H 3.038531 2.739386 4.686547 3.554788 4.438062 24 H 5.053298 3.962563 2.543595 1.770192 5.031745 25 H 3.939464 3.071671 1.770340 3.070507 6.660617 26 H 2.582811 1.772039 2.535602 3.971266 7.315191 27 H 1.773192 3.091164 3.946060 4.252492 6.285526 28 H 3.056666 3.995464 5.986290 4.759453 4.332061 29 H 4.141937 4.364696 4.103636 3.045490 4.238615 30 H 4.623734 5.148409 5.643033 3.759001 2.192724 21 22 23 24 25 21 H 0.000000 22 H 2.507523 0.000000 23 H 2.776864 2.397389 0.000000 24 H 4.601259 6.565403 5.091455 0.000000 25 H 5.913481 7.311866 5.218800 2.418967 0.000000 26 H 6.001228 6.692203 4.312485 4.333112 2.428368 27 H 6.057610 6.480874 4.333040 4.287620 2.865879 28 H 3.847088 2.611690 1.770545 6.017148 6.073732 29 H 4.975241 6.227444 4.816303 2.430753 3.145426 30 H 3.996615 4.743897 4.202778 4.043199 5.180965 26 27 28 29 30 26 H 0.000000 27 H 2.480162 0.000000 28 H 5.185083 4.391931 0.000000 29 H 4.578576 3.158977 4.992241 0.000000 30 H 5.958243 4.441206 3.885569 2.374849 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882217 0.6968838 0.6046450 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9846053998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000038 -0.000218 -0.000078 Rot= 1.000000 -0.000022 0.000023 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.395056550033E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.25D-03 Max=6.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.92D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.68D-04 Max=3.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.57D-05 Max=6.37D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.75D-06 Max=1.30D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.40D-06 Max=1.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.46D-07 Max=2.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 38 RMS=3.36D-08 Max=2.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=4.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012050554 0.000340559 0.002673321 2 6 0.000374878 0.009743561 -0.001999170 3 6 0.004113967 0.006286080 -0.003214858 4 6 0.000786327 -0.002581205 -0.002430220 5 6 -0.007535171 -0.002886334 -0.002755938 6 6 -0.015708643 -0.003453318 0.002400100 7 1 0.000177425 -0.000458610 -0.000138735 8 1 -0.000678293 -0.000724699 -0.000550428 9 1 -0.001481729 -0.000126938 0.000452049 10 6 0.000800608 0.003234949 0.001774010 11 6 -0.002686961 -0.001791895 0.001469706 12 6 -0.001064184 -0.001416492 0.001426574 13 6 0.002686659 -0.002226603 -0.005249119 14 6 0.006584358 -0.000203101 0.000430374 15 6 0.024329814 -0.002156190 0.006436067 16 1 -0.000507726 -0.000071377 -0.000035349 17 1 -0.000115851 -0.000163861 0.000160343 18 1 -0.000209794 -0.000558677 -0.000600732 19 1 -0.000203793 -0.000463333 0.000784445 20 1 -0.001512295 -0.000677928 0.000064361 21 1 -0.000343746 0.000155081 -0.000023115 22 1 0.000325484 -0.000493610 -0.000105502 23 1 0.000416192 0.000682650 -0.000258503 24 1 0.000252413 0.000047355 -0.000643395 25 1 0.000544917 -0.000184304 -0.000913393 26 1 -0.000144299 -0.000269160 0.000253940 27 1 -0.000198995 -0.000444243 0.000154188 28 1 0.000779227 0.000559746 -0.000176369 29 1 0.002119786 -0.000585015 0.000576456 30 1 0.000149975 0.000886912 0.000038892 ------------------------------------------------------------------- Cartesian Forces: Max 0.024329814 RMS 0.004001172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000931 at pt 29 Maximum DWI gradient std dev = 0.001537872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 3.74573 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869307 -0.914945 -0.884298 2 6 0 0.513709 0.526575 -0.619654 3 6 0 1.313506 1.569954 0.040832 4 6 0 2.726844 1.086710 0.389572 5 6 0 2.714028 -0.362254 0.897569 6 6 0 2.140437 -1.369070 -0.130789 7 1 0 3.376064 1.164450 -0.503403 8 1 0 3.741826 -0.666475 1.171039 9 1 0 1.977171 -2.340966 0.364219 10 6 0 -0.809815 0.413759 -0.836607 11 6 0 -1.977920 1.286065 -0.662401 12 6 0 -2.540656 0.922176 0.728977 13 6 0 -2.706477 -0.598152 0.925383 14 6 0 -1.470890 -1.466960 0.560439 15 6 0 -0.810755 -1.104166 -0.778513 16 1 0 -1.704528 2.357204 -0.708385 17 1 0 -1.857009 1.319121 1.504446 18 1 0 -2.959017 -0.789014 1.986719 19 1 0 -0.711050 -1.351892 1.359227 20 1 0 2.924290 -1.541324 -0.898408 21 1 0 2.116545 -0.418108 1.827698 22 1 0 3.169630 1.752881 1.153255 23 1 0 0.781644 1.864268 0.975302 24 1 0 -1.768938 -2.529943 0.567057 25 1 0 -3.575693 -0.942526 0.334373 26 1 0 -3.512787 1.423802 0.882172 27 1 0 -2.733489 1.120215 -1.453600 28 1 0 1.357640 2.488161 -0.578371 29 1 0 -1.220643 -1.657726 -1.626341 30 1 0 1.058931 -1.129393 -1.957558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508133 0.000000 3 C 2.688475 1.471243 0.000000 4 C 3.013272 2.496047 1.533841 0.000000 5 C 2.623645 2.816626 2.535525 1.535488 0.000000 6 C 1.545890 2.545330 3.057961 2.577887 1.549260 7 H 3.279145 2.934872 2.171352 1.106767 2.175279 8 H 3.540835 3.879522 3.489372 2.171298 1.106213 9 H 2.195380 3.366380 3.979990 3.508791 2.177778 10 C 2.141771 1.345925 2.571999 3.803201 4.003378 11 C 3.605605 2.605162 3.377665 4.825059 5.211990 12 C 4.195893 3.362209 3.968340 5.280987 5.412013 13 C 4.020141 3.744563 4.652245 5.713740 5.425706 14 C 2.805087 3.050482 4.152795 4.916442 4.341379 15 C 1.693991 2.106837 3.512083 4.321917 3.972881 16 H 4.166837 2.877439 3.207744 4.738853 5.431222 17 H 4.257927 3.280280 3.501036 4.723206 4.908126 18 H 4.786927 4.536936 5.254109 6.196631 5.792392 19 H 2.778823 2.990760 3.791329 4.325058 3.594951 20 H 2.148373 3.188230 3.627236 2.933332 2.158692 21 H 3.026115 3.074254 2.791084 2.169135 1.106907 22 H 4.069447 3.420664 2.171668 1.105918 2.178702 23 H 3.345119 2.098832 1.114779 2.175197 2.949161 24 H 3.416868 3.995130 5.156310 5.772671 4.990500 25 H 4.609116 4.448780 5.504816 6.621391 6.341490 26 H 5.271897 4.390122 4.901257 6.268116 6.477920 27 H 4.176855 3.404728 4.337483 5.763127 6.115647 28 H 3.451549 2.135824 1.108362 2.185337 3.484689 29 H 2.338856 2.965227 4.429368 5.213300 4.850774 30 H 1.110780 2.197609 3.368211 3.633464 3.388155 6 7 8 9 10 6 C 0.000000 7 H 2.843297 0.000000 8 H 2.180102 2.507952 0.000000 9 H 1.102846 3.872674 2.562984 0.000000 10 C 3.518615 4.265694 5.090677 4.098510 0.000000 11 C 4.928816 5.357725 6.315807 5.463703 1.468242 12 C 5.282200 6.048556 6.495292 5.584971 2.388587 13 C 5.020198 6.491957 6.453343 5.028803 2.779550 14 C 3.678188 5.616854 5.309051 3.562515 2.434310 15 C 3.033028 4.769881 4.971753 3.256999 1.519037 16 H 5.385396 5.222748 6.506739 6.064502 2.143345 17 H 5.087233 5.607177 5.949850 5.421927 2.719710 18 H 5.552003 7.081665 6.751419 5.422824 3.746585 19 H 3.217363 5.148385 4.509249 3.032300 2.819391 20 H 1.110556 2.771523 2.390886 1.769375 4.215414 21 H 2.177285 3.086245 1.770431 2.420450 4.044021 22 H 3.529105 1.770136 2.486163 4.336371 4.646373 23 H 3.677531 3.067137 3.899443 4.414374 2.814201 24 H 4.137370 6.423821 5.848575 3.756353 3.399349 25 H 5.750866 7.312192 7.370367 5.726328 3.295570 26 H 6.386326 7.031596 7.555270 6.676929 3.358637 27 H 5.630410 6.183160 7.211844 6.121646 2.140159 28 H 3.961229 2.414926 4.323946 4.959109 3.011261 29 H 3.690103 5.509573 5.782216 3.828206 2.254665 30 H 2.136395 3.570068 4.147329 2.775197 2.670218 11 12 13 14 15 11 C 0.000000 12 C 1.544350 0.000000 13 C 2.569460 1.541905 0.000000 14 C 3.054761 2.623124 1.553926 0.000000 15 C 2.662510 3.061233 2.598667 1.536291 0.000000 16 H 1.106434 2.196457 3.522390 4.035930 3.575588 17 H 2.170469 1.107379 2.175510 2.966898 3.489823 18 H 3.505188 2.164513 1.107538 2.169887 3.515801 19 H 3.556790 2.985977 2.176711 1.108449 2.154354 20 H 5.664053 6.211510 5.993440 4.631563 3.762452 21 H 5.086201 4.969212 4.910003 3.946609 3.978957 22 H 5.478302 5.785970 6.333081 5.679193 5.266679 23 H 3.260611 3.462064 4.270011 4.042660 3.797789 24 H 4.014618 3.541031 2.176969 1.103997 2.182089 25 H 2.917714 2.168901 1.106085 2.180902 2.984882 26 H 2.181855 1.104597 2.177223 3.553781 4.055794 27 H 1.106519 2.200010 2.934804 3.513401 3.016706 28 H 3.546556 4.399793 5.320118 4.994043 4.200811 29 H 3.188818 3.734415 3.137148 2.209304 1.092360 30 H 4.090762 4.937958 4.771987 3.585283 2.210546 16 17 18 19 20 16 H 0.000000 17 H 2.448977 0.000000 18 H 4.328512 2.427188 0.000000 19 H 4.361125 2.910089 2.400819 0.000000 20 H 6.054799 6.067675 6.595698 4.283515 0.000000 21 H 5.360473 4.348746 5.091580 3.014417 3.057077 22 H 5.252459 5.057528 6.687018 4.974105 3.888611 23 H 3.042834 2.745846 4.696319 3.566402 4.438444 24 H 5.051248 3.962543 2.542157 1.770442 5.015112 25 H 3.934059 3.072131 1.770340 3.069868 6.642898 26 H 2.582810 1.771943 2.534411 3.972629 7.307421 27 H 1.773202 3.091571 3.941042 4.256004 6.277140 28 H 3.067724 4.004842 5.996091 4.772817 4.335155 29 H 4.146861 4.366739 4.102537 3.044149 4.209978 30 H 4.620985 5.146202 5.640664 3.766086 2.184273 21 22 23 24 25 21 H 0.000000 22 H 2.505405 0.000000 23 H 2.778089 2.397197 0.000000 24 H 4.598482 6.563205 5.097178 0.000000 25 H 5.908182 7.309936 5.222573 2.416278 0.000000 26 H 5.998002 6.696004 4.317964 4.332713 2.429722 27 H 6.054434 6.484039 4.336973 4.282181 2.856756 28 H 3.848572 2.611986 1.770569 6.022364 6.077870 29 H 4.960229 6.215537 4.814784 2.423301 3.146772 30 H 3.994075 4.737057 4.200067 4.041295 5.173742 26 27 28 29 30 26 H 0.000000 27 H 2.480988 0.000000 28 H 5.194912 4.401663 0.000000 29 H 4.587197 3.167886 4.993413 0.000000 30 H 5.956801 4.438148 3.883051 2.363324 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6879296 0.6986911 0.6055085 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1399510493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000059 -0.000261 -0.000082 Rot= 1.000000 -0.000015 0.000025 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.375349146175E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.23D-03 Max=6.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.65D-04 Max=3.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.45D-05 Max=6.14D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.43D-06 Max=1.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.35D-06 Max=1.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.35D-07 Max=2.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 37 RMS=3.26D-08 Max=2.57D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.35D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009106228 0.001481846 0.002331191 2 6 0.000425252 0.009118310 -0.001857297 3 6 0.004098462 0.006197727 -0.003225998 4 6 0.000825210 -0.002669758 -0.002449102 5 6 -0.007322969 -0.002849971 -0.002444533 6 6 -0.014557941 -0.003439294 0.002601959 7 1 0.000170831 -0.000484110 -0.000147869 8 1 -0.000670099 -0.000694848 -0.000471749 9 1 -0.001530358 -0.000096765 0.000488456 10 6 0.000777320 0.002903206 0.001725324 11 6 -0.002591857 -0.001785114 0.001265133 12 6 -0.000938086 -0.001614805 0.001318193 13 6 0.002779776 -0.002447818 -0.005068998 14 6 0.006569136 -0.000399752 0.000754713 15 6 0.019824953 -0.001462484 0.005934954 16 1 -0.000504949 -0.000074962 -0.000051118 17 1 -0.000106180 -0.000173297 0.000146877 18 1 -0.000232094 -0.000568276 -0.000599205 19 1 -0.000116801 -0.000408044 0.000703107 20 1 -0.001354045 -0.000799917 0.000172926 21 1 -0.000367858 0.000158329 -0.000026100 22 1 0.000337521 -0.000494587 -0.000121399 23 1 0.000424960 0.000713211 -0.000272693 24 1 0.000322687 0.000013818 -0.000538438 25 1 0.000577637 -0.000205124 -0.000929308 26 1 -0.000137649 -0.000295246 0.000242404 27 1 -0.000193334 -0.000449617 0.000142393 28 1 0.000783517 0.000522085 -0.000215755 29 1 0.001716195 -0.000475113 0.000543445 30 1 0.000096992 0.000780370 0.000048485 ------------------------------------------------------------------- Cartesian Forces: Max 0.019824953 RMS 0.003518334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000776 at pt 33 Maximum DWI gradient std dev = 0.001713396 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17825 NET REACTION COORDINATE UP TO THIS POINT = 3.92397 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863046 -0.913321 -0.882609 2 6 0 0.514071 0.533635 -0.621082 3 6 0 1.316787 1.574880 0.038224 4 6 0 2.727522 1.084528 0.387595 5 6 0 2.708256 -0.364517 0.895757 6 6 0 2.129260 -1.371837 -0.128603 7 1 0 3.377672 1.159684 -0.504879 8 1 0 3.735517 -0.672945 1.166987 9 1 0 1.962319 -2.341759 0.369117 10 6 0 -0.809208 0.415974 -0.835232 11 6 0 -1.979963 1.284644 -0.661459 12 6 0 -2.541357 0.920791 0.729990 13 6 0 -2.704228 -0.600213 0.921410 14 6 0 -1.465665 -1.467355 0.561185 15 6 0 -0.796550 -1.105042 -0.773999 16 1 0 -1.709347 2.356496 -0.708934 17 1 0 -1.857973 1.317409 1.505786 18 1 0 -2.961384 -0.794484 1.981074 19 1 0 -0.711650 -1.355443 1.365616 20 1 0 2.912201 -1.549603 -0.896211 21 1 0 2.112881 -0.416566 1.827471 22 1 0 3.172923 1.748184 1.152013 23 1 0 0.785737 1.871239 0.972615 24 1 0 -1.765528 -2.530043 0.562519 25 1 0 -3.570079 -0.944608 0.325415 26 1 0 -3.514075 1.420853 0.884435 27 1 0 -2.735305 1.115897 -1.452307 28 1 0 1.365152 2.492974 -0.580662 29 1 0 -1.206036 -1.661690 -1.621336 30 1 0 1.059765 -1.122326 -1.957207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511245 0.000000 3 C 2.691646 1.470792 0.000000 4 C 3.013485 2.494049 1.533844 0.000000 5 C 2.620796 2.814592 2.536298 1.535687 0.000000 6 C 1.543393 2.546016 3.061223 2.580331 1.548949 7 H 3.280758 2.933539 2.171311 1.106731 2.175567 8 H 3.536908 3.876950 3.489567 2.170764 1.106327 9 H 2.194460 3.368354 3.983248 3.510744 2.177902 10 C 2.136751 1.345650 2.574072 3.801412 3.997255 11 C 3.600369 2.604966 3.382655 4.827108 5.208075 12 C 4.189797 3.363172 3.973871 5.282530 5.407210 13 C 4.009734 3.744642 4.656137 5.712025 5.417674 14 C 2.795423 3.053043 4.155806 4.911727 4.330104 15 C 1.674160 2.103895 3.508259 4.308434 3.952230 16 H 4.164021 2.876479 3.213512 4.744058 5.430853 17 H 4.252591 3.280924 3.507012 4.725606 4.904228 18 H 4.779233 4.540254 5.262252 6.199477 5.788575 19 H 2.780225 3.002995 3.803067 4.328728 3.591442 20 H 2.145712 3.188512 3.630552 2.936139 2.158049 21 H 3.025457 3.074815 2.793032 2.168942 1.106919 22 H 4.069254 3.418843 2.171589 1.105963 2.178322 23 H 3.346880 2.098298 1.114868 2.175245 2.949676 24 H 3.407578 3.997951 5.160034 5.769162 4.981495 25 H 4.594877 4.445373 5.505612 6.616724 6.330820 26 H 5.265928 4.390865 4.906835 6.270367 6.473413 27 H 4.170181 3.404175 4.341866 5.764434 6.110433 28 H 3.456317 2.136581 1.108267 2.185702 3.485541 29 H 2.320963 2.962892 4.426529 5.200999 4.831158 30 H 1.112269 2.196638 3.364925 3.626253 3.381006 6 7 8 9 10 6 C 0.000000 7 H 2.847581 0.000000 8 H 2.178777 2.506336 0.000000 9 H 1.102880 3.876493 2.562376 0.000000 10 C 3.511437 4.265232 5.084207 4.091078 0.000000 11 C 4.922046 5.361378 6.312058 5.454766 1.468145 12 C 5.273327 6.051187 6.490771 5.572931 2.388535 13 C 5.006050 6.490073 6.444837 5.011454 2.776604 14 C 3.661750 5.612106 5.296261 3.542957 2.434717 15 C 3.008002 4.756631 4.949118 3.232265 1.522301 16 H 5.382579 5.229891 6.507161 6.059450 2.142855 17 H 5.079498 5.610671 5.946716 5.410745 2.718981 18 H 5.540643 7.083951 6.747295 5.406969 3.745484 19 H 3.209942 5.152394 4.503615 3.019261 2.826865 20 H 1.110775 2.776696 2.388131 1.769419 4.209050 21 H 2.176932 3.086116 1.770569 2.419883 4.040015 22 H 3.530402 1.770182 2.485679 4.336603 4.645567 23 H 3.679032 3.067153 3.900238 4.415644 2.816018 24 H 4.121707 6.419185 5.837440 3.737607 3.398128 25 H 5.733334 7.306755 7.358925 5.706257 3.289482 26 H 6.377506 7.035238 7.551186 6.664360 3.359068 27 H 5.621833 6.186115 7.206400 6.110699 2.140215 28 H 3.965474 2.415293 4.323882 4.963198 3.017710 29 H 3.665578 5.496999 5.759454 3.803008 2.256573 30 H 2.133042 3.562234 4.137896 2.777301 2.668006 11 12 13 14 15 11 C 0.000000 12 C 1.543919 0.000000 13 C 2.565682 1.541630 0.000000 14 C 3.054973 2.624662 1.554264 0.000000 15 C 2.669032 3.067627 2.601635 1.536783 0.000000 16 H 1.106505 2.196359 3.519935 4.036635 3.580458 17 H 2.170923 1.107329 2.175987 2.966663 3.491749 18 H 3.502705 2.164209 1.107590 2.169335 3.517582 19 H 3.561981 2.988827 2.176708 1.108229 2.155890 20 H 5.658739 6.203924 5.979078 4.614811 3.737299 21 H 5.083332 4.965372 4.905020 3.938735 3.963134 22 H 5.482315 5.789273 6.333171 5.674969 5.254249 23 H 3.265484 3.468684 4.276746 4.047752 3.796385 24 H 4.011975 3.540933 2.175822 1.104185 2.180786 25 H 2.910662 2.168332 1.106126 2.181149 2.987795 26 H 2.182165 1.104580 2.177596 3.555590 4.063926 27 H 1.106552 2.199569 2.929255 3.512738 3.025136 28 H 3.557581 4.410258 5.327653 5.000155 4.201911 29 H 3.193933 3.739121 3.136379 2.206483 1.093396 30 H 4.088082 4.935933 4.767252 3.583175 2.201405 16 17 18 19 20 16 H 0.000000 17 H 2.450872 0.000000 18 H 4.328096 2.429714 0.000000 19 H 4.367796 2.911674 2.398909 0.000000 20 H 6.054040 6.061676 6.583918 4.276196 0.000000 21 H 5.360285 4.344863 5.090637 3.012105 3.056326 22 H 5.260203 5.061683 6.691953 4.976749 3.890835 23 H 3.047708 2.753216 4.707864 3.578839 4.440329 24 H 5.049556 3.962472 2.540577 1.770681 4.997030 25 H 3.928038 3.072670 1.770382 3.069433 6.624073 26 H 2.582885 1.771850 2.532943 3.974033 7.300091 27 H 1.773211 3.092027 3.935577 4.259506 6.269646 28 H 3.080199 4.015439 6.007394 4.786587 4.339972 29 H 4.151099 4.367945 4.100079 3.043039 4.183090 30 H 4.618265 5.143717 5.638012 3.772719 2.177107 21 22 23 24 25 21 H 0.000000 22 H 2.503213 0.000000 23 H 2.779594 2.397079 0.000000 24 H 4.594448 6.560414 5.103765 0.000000 25 H 5.901783 7.307699 5.226949 2.413758 0.000000 26 H 5.994002 6.700350 4.324235 4.332507 2.431263 27 H 6.050644 6.487637 4.341489 4.277016 2.846546 28 H 3.850146 2.612453 1.770578 6.028161 6.082306 29 H 4.945686 6.204352 4.814283 2.415841 3.145274 30 H 3.991357 4.729958 4.197663 4.038932 5.165018 26 27 28 29 30 26 H 0.000000 27 H 2.481903 0.000000 28 H 5.206036 4.412465 0.000000 29 H 4.594344 3.175252 4.995522 0.000000 30 H 5.955057 4.434763 3.880532 2.353206 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6876654 0.7005243 0.6063734 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2963801313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000079 -0.000306 -0.000083 Rot= 1.000000 -0.000005 0.000028 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357926760191E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.21D-03 Max=6.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.63D-04 Max=3.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.36D-05 Max=5.94D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.18D-06 Max=1.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.30D-06 Max=1.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.27D-07 Max=2.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 37 RMS=3.21D-08 Max=2.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.75D-09 Max=4.33D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006414090 0.002506043 0.001841403 2 6 0.000456364 0.008424456 -0.001690584 3 6 0.004052811 0.006027547 -0.003250794 4 6 0.000854122 -0.002743135 -0.002456518 5 6 -0.007001142 -0.002765363 -0.002051099 6 6 -0.013209332 -0.003432028 0.002818906 7 1 0.000161340 -0.000509654 -0.000157465 8 1 -0.000652612 -0.000651307 -0.000374819 9 1 -0.001562641 -0.000060471 0.000528718 10 6 0.000736652 0.002620852 0.001691342 11 6 -0.002480041 -0.001737887 0.001078222 12 6 -0.000807743 -0.001826909 0.001201892 13 6 0.002787944 -0.002667795 -0.004786861 14 6 0.006409007 -0.000572683 0.001091951 15 6 0.015474566 -0.000746282 0.005293056 16 1 -0.000500816 -0.000075134 -0.000062161 17 1 -0.000095170 -0.000184259 0.000132437 18 1 -0.000258067 -0.000570434 -0.000588083 19 1 -0.000027726 -0.000333854 0.000613930 20 1 -0.001181505 -0.000920299 0.000288674 21 1 -0.000390950 0.000163489 -0.000027326 22 1 0.000345752 -0.000487245 -0.000141072 23 1 0.000430211 0.000738427 -0.000289290 24 1 0.000391551 -0.000021131 -0.000410738 25 1 0.000599984 -0.000224226 -0.000929973 26 1 -0.000129514 -0.000319918 0.000229346 27 1 -0.000183438 -0.000449486 0.000129060 28 1 0.000782352 0.000476090 -0.000258675 29 1 0.001335841 -0.000360186 0.000494422 30 1 0.000076290 0.000702780 0.000042098 ------------------------------------------------------------------- Cartesian Forces: Max 0.015474566 RMS 0.003067533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000581 at pt 33 Maximum DWI gradient std dev = 0.001788005 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17819 NET REACTION COORDINATE UP TO THIS POINT = 4.10216 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858221 -0.910641 -0.881194 2 6 0 0.514500 0.540972 -0.622536 3 6 0 1.320446 1.580258 0.035245 4 6 0 2.728312 1.082003 0.385358 5 6 0 2.702066 -0.366977 0.894098 6 6 0 2.117891 -1.374954 -0.125933 7 1 0 3.379379 1.154020 -0.506660 8 1 0 3.728620 -0.679728 1.163535 9 1 0 1.945263 -2.342266 0.375117 10 6 0 -0.808567 0.418255 -0.833702 11 6 0 -1.982167 1.283099 -0.660551 12 6 0 -2.542033 0.919027 0.731031 13 6 0 -2.701718 -0.602740 0.917215 14 6 0 -1.459952 -1.467939 0.562323 15 6 0 -0.784245 -1.105387 -0.769530 16 1 0 -1.714747 2.355720 -0.709638 17 1 0 -1.858938 1.315345 1.507145 18 1 0 -2.964352 -0.800661 1.974882 19 1 0 -0.711390 -1.358561 1.371848 20 1 0 2.900430 -1.560218 -0.892501 21 1 0 2.108497 -0.414753 1.827218 22 1 0 3.176720 1.743005 1.150378 23 1 0 0.790401 1.879365 0.969390 24 1 0 -1.760938 -2.530514 0.558836 25 1 0 -3.563578 -0.947167 0.315357 26 1 0 -3.515440 1.417267 0.886850 27 1 0 -2.737239 1.111050 -1.450996 28 1 0 1.373606 2.497884 -0.583741 29 1 0 -1.193437 -1.664921 -1.616283 30 1 0 1.060621 -1.115028 -1.956921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514011 0.000000 3 C 2.694084 1.470490 0.000000 4 C 3.011980 2.491893 1.533925 0.000000 5 C 2.616676 2.812471 2.537366 1.535919 0.000000 6 C 1.540381 2.547205 3.065155 2.582764 1.548464 7 H 3.280143 2.932028 2.171301 1.106693 2.175847 8 H 3.531773 3.874367 3.489968 2.170223 1.106446 9 H 2.193062 3.369785 3.986490 3.512675 2.178040 10 C 2.132230 1.345421 2.576434 3.799498 3.990793 11 C 3.595690 2.604908 3.388169 4.829388 5.204010 12 C 4.184338 3.364144 3.979960 5.284183 5.401941 13 C 4.000281 3.744726 4.660596 5.710207 5.408974 14 C 2.787158 3.055827 4.159318 4.906636 4.317937 15 C 1.657736 2.102104 3.505720 4.296102 3.932845 16 H 4.161576 2.875837 3.220029 4.749963 5.430772 17 H 4.247603 3.281525 3.513566 4.728184 4.899876 18 H 4.772979 4.544114 5.271666 6.203018 5.784848 19 H 2.782177 3.014730 3.814645 4.331404 3.586525 20 H 2.143057 3.190696 3.635885 2.940048 2.157571 21 H 3.024002 3.074985 2.795042 2.168735 1.106941 22 H 4.067500 3.416946 2.171580 1.106006 2.177843 23 H 3.348641 2.098010 1.114916 2.175403 2.950624 24 H 3.399657 4.000910 5.164060 5.764871 4.971085 25 H 4.580980 4.441275 5.506362 6.611377 6.319007 26 H 5.260613 4.391646 4.913002 6.272825 6.468458 27 H 4.164042 3.403695 4.346708 5.765873 6.104921 28 H 3.460079 2.137539 1.108155 2.186115 3.486580 29 H 2.306208 2.961510 4.424741 5.189631 4.812651 30 H 1.113521 2.195716 3.361667 3.618620 3.373757 6 7 8 9 10 6 C 0.000000 7 H 2.851669 0.000000 8 H 2.177272 2.504826 0.000000 9 H 1.102970 3.880494 2.562420 0.000000 10 C 3.504382 4.264645 5.077459 4.082315 0.000000 11 C 4.915439 5.365307 6.308175 5.444316 1.468085 12 C 5.264184 6.053943 6.485689 5.558644 2.388319 13 C 4.991303 6.487940 6.435515 4.991418 2.773475 14 C 3.644628 5.606828 5.282425 3.520651 2.435348 15 C 2.984841 4.744448 4.927867 3.207849 1.525187 16 H 5.380312 5.237881 6.507916 6.053382 2.142504 17 H 5.071472 5.614392 5.942995 5.397365 2.718017 18 H 5.529235 7.086731 6.743055 5.388888 3.744504 19 H 3.201320 5.155215 4.496431 3.003157 2.833897 20 H 1.110998 2.783048 2.385046 1.769406 4.204102 21 H 2.176436 3.085965 1.770731 2.418790 4.035302 22 H 3.531538 1.770240 2.484835 4.336699 4.644787 23 H 3.681380 3.067190 3.901254 4.416903 2.818276 24 H 4.104819 6.413574 5.824630 3.715523 3.397266 25 H 5.714616 7.300367 7.346229 5.683062 3.282500 26 H 6.368410 7.039155 7.546545 6.649453 3.359388 27 H 5.613225 6.189235 7.200693 6.098024 2.140278 28 H 3.970192 2.415582 4.323919 4.967217 3.024767 29 H 3.642817 5.485283 5.737999 3.778346 2.258358 30 H 2.130235 3.553657 4.128553 2.779767 2.665791 11 12 13 14 15 11 C 0.000000 12 C 1.543534 0.000000 13 C 2.561930 1.541408 0.000000 14 C 3.055542 2.626207 1.554509 0.000000 15 C 2.674277 3.072418 2.602781 1.536834 0.000000 16 H 1.106545 2.196365 3.517563 4.037719 3.584506 17 H 2.171435 1.107267 2.176544 2.966234 3.492586 18 H 3.500321 2.163988 1.107614 2.168824 3.518170 19 H 3.567056 2.991539 2.177008 1.107989 2.157523 20 H 5.654910 6.197009 5.964554 4.597604 3.714677 21 H 5.079885 4.960647 4.899144 3.929756 3.948167 22 H 5.486811 5.793006 6.333476 5.670511 5.242959 23 H 3.270991 3.476231 4.284678 4.053917 3.796327 24 H 4.009924 3.541058 2.174814 1.104387 2.179328 25 H 2.902989 2.167722 1.106194 2.181155 2.987759 26 H 2.182516 1.104556 2.177956 3.557353 4.070234 27 H 1.106588 2.199141 2.923484 3.512279 3.031695 28 H 3.569709 4.421950 5.336198 5.007022 4.204093 29 H 3.197864 3.742376 3.133967 2.203669 1.094306 30 H 4.085358 4.933718 4.762173 3.581121 2.193973 16 17 18 19 20 16 H 0.000000 17 H 2.453018 0.000000 18 H 4.327922 2.432735 0.000000 19 H 4.374380 2.912893 2.398070 0.000000 20 H 6.055400 6.056298 6.572251 4.267691 0.000000 21 H 5.359884 4.340072 5.089649 3.008304 3.055506 22 H 5.268920 5.066362 6.697970 4.978570 3.893710 23 H 3.053165 2.761575 4.721412 3.591868 4.444052 24 H 5.048411 3.962263 2.538855 1.770879 4.977570 25 H 3.921462 3.073291 1.770468 3.069266 6.604404 26 H 2.583015 1.771765 2.531149 3.975316 7.293483 27 H 1.773219 3.092531 3.929741 4.262803 6.263458 28 H 3.094186 4.027349 6.020368 4.800386 4.346806 29 H 4.154434 4.368143 4.096285 3.042228 4.158674 30 H 4.615677 5.141040 5.635451 3.778893 2.171655 21 22 23 24 25 21 H 0.000000 22 H 2.501027 0.000000 23 H 2.781407 2.397053 0.000000 24 H 4.588873 6.556931 5.111254 0.000000 25 H 5.894202 7.305197 5.232034 2.411593 0.000000 26 H 5.989094 6.705263 4.331353 4.332534 2.432996 27 H 6.046149 6.491642 4.346587 4.272421 2.835331 28 H 3.851784 2.613088 1.770567 6.034537 6.087080 29 H 4.931874 6.194081 4.814902 2.408828 3.140696 30 H 3.988501 4.722451 4.195558 4.036561 5.155059 26 27 28 29 30 26 H 0.000000 27 H 2.482920 0.000000 28 H 5.218538 4.424306 0.000000 29 H 4.599701 3.180669 4.998479 0.000000 30 H 5.953141 4.431153 3.877721 2.345035 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6874043 0.7023433 0.6072220 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4491601583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000094 -0.000349 -0.000080 Rot= 1.000000 0.000008 0.000032 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.342527837034E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.20D-03 Max=7.14D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=3.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.29D-05 Max=5.77D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.97D-06 Max=1.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.20D-07 Max=1.93D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.17D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=4.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004194880 0.003318629 0.001259860 2 6 0.000468685 0.007695918 -0.001502342 3 6 0.003983003 0.005770252 -0.003287451 4 6 0.000875232 -0.002794630 -0.002451445 5 6 -0.006581948 -0.002631356 -0.001591710 6 6 -0.011770929 -0.003413972 0.003029245 7 1 0.000149337 -0.000534093 -0.000167172 8 1 -0.000626479 -0.000596526 -0.000264607 9 1 -0.001575465 -0.000017763 0.000568224 10 6 0.000679834 0.002413280 0.001669657 11 6 -0.002361820 -0.001649086 0.000921298 12 6 -0.000685552 -0.002045060 0.001086577 13 6 0.002703099 -0.002876281 -0.004417606 14 6 0.006135504 -0.000694328 0.001395852 15 6 0.011621143 -0.000047179 0.004540576 16 1 -0.000495421 -0.000071596 -0.000066351 17 1 -0.000083376 -0.000197083 0.000117992 18 1 -0.000283799 -0.000565763 -0.000567470 19 1 0.000057025 -0.000242844 0.000522707 20 1 -0.001011764 -0.001026867 0.000402118 21 1 -0.000411186 0.000171028 -0.000026245 22 1 0.000349805 -0.000470530 -0.000164273 23 1 0.000432190 0.000756662 -0.000307781 24 1 0.000456958 -0.000053858 -0.000272826 25 1 0.000608887 -0.000241235 -0.000912376 26 1 -0.000120263 -0.000341244 0.000215854 27 1 -0.000170392 -0.000442206 0.000115126 28 1 0.000775368 0.000422168 -0.000304018 29 1 0.000996929 -0.000243522 0.000433032 30 1 0.000080274 0.000649085 0.000025553 ------------------------------------------------------------------- Cartesian Forces: Max 0.011770929 RMS 0.002681237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 33 Maximum DWI gradient std dev = 0.001707732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17815 NET REACTION COORDINATE UP TO THIS POINT = 4.28031 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854798 -0.906953 -0.880213 2 6 0 0.514984 0.548443 -0.623966 3 6 0 1.324462 1.585974 0.031869 4 6 0 2.729217 1.079136 0.382865 5 6 0 2.695598 -0.369572 0.892729 6 6 0 2.106610 -1.378404 -0.122743 7 1 0 3.381143 1.147397 -0.508777 8 1 0 3.721255 -0.686618 1.161038 9 1 0 1.926129 -2.342349 0.382316 10 6 0 -0.807912 0.420643 -0.832008 11 6 0 -1.984518 1.281478 -0.659674 12 6 0 -2.542676 0.916832 0.732083 13 6 0 -2.699037 -0.605769 0.912924 14 6 0 -1.453869 -1.468678 0.563868 15 6 0 -0.774039 -1.105094 -0.765321 16 1 0 -1.720718 2.354925 -0.710427 17 1 0 -1.859876 1.312867 1.508498 18 1 0 -2.967966 -0.807491 1.968279 19 1 0 -0.710152 -1.360877 1.377718 20 1 0 2.889255 -1.573252 -0.887095 21 1 0 2.103368 -0.412618 1.826970 22 1 0 3.180998 1.737472 1.148255 23 1 0 0.795624 1.888638 0.965559 24 1 0 -1.755030 -2.531385 0.556358 25 1 0 -3.556310 -0.950238 0.304407 26 1 0 -3.516856 1.413025 0.889396 27 1 0 -2.739239 1.105759 -1.449700 28 1 0 1.382955 2.502701 -0.587748 29 1 0 -1.183120 -1.667154 -1.611425 30 1 0 1.061718 -1.107404 -1.956821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516349 0.000000 3 C 2.695768 1.470321 0.000000 4 C 3.008880 2.489612 1.534086 0.000000 5 C 2.611637 2.810372 2.538751 1.536179 0.000000 6 C 1.537224 2.548968 3.069723 2.585108 1.547848 7 H 3.277307 2.930338 2.171310 1.106658 2.176094 8 H 3.525880 3.871922 3.490604 2.169695 1.106562 9 H 2.191368 3.370551 3.989554 3.514472 2.178177 10 C 2.128248 1.345239 2.579011 3.797474 3.984187 11 C 3.591599 2.605019 3.394156 4.831886 5.199943 12 C 4.179536 3.365096 3.986579 5.285939 5.396310 13 C 3.991966 3.744886 4.665677 5.708398 5.399842 14 C 2.780440 3.058776 4.163298 4.901257 4.305144 15 C 1.644861 2.101368 3.504435 4.285089 3.915163 16 H 4.159563 2.875625 3.227292 4.756559 5.431100 17 H 4.242994 3.282027 3.520657 4.730904 4.895111 18 H 4.768367 4.548542 5.282357 6.207317 5.781396 19 H 2.784487 3.025426 3.825558 4.332742 3.580089 20 H 2.140798 3.194995 3.643320 2.945092 2.157341 21 H 3.021942 3.074685 2.797044 2.168515 1.106976 22 H 4.064342 3.414995 2.171635 1.106045 2.177278 23 H 3.350479 2.097968 1.114923 2.175686 2.952070 24 H 3.393186 4.003932 5.168269 5.759725 4.959302 25 H 4.567611 4.436593 5.507139 6.605479 6.306318 26 H 5.255966 4.392437 4.919718 6.275467 6.463146 27 H 4.158417 3.403294 4.351933 5.767409 6.099265 28 H 3.462691 2.138646 1.108032 2.186561 3.487807 29 H 2.294708 2.960998 4.423938 5.179351 4.795723 30 H 1.114486 2.194823 3.358304 3.610489 3.366585 6 7 8 9 10 6 C 0.000000 7 H 2.855369 0.000000 8 H 2.175716 2.503511 0.000000 9 H 1.103109 3.884514 2.563266 0.000000 10 C 3.497723 4.263899 5.070662 4.072308 0.000000 11 C 4.909235 5.369456 6.304302 5.432405 1.468038 12 C 5.254969 6.056776 6.480115 5.542095 2.387885 13 C 4.976325 6.485632 6.425593 4.968844 2.770319 14 C 3.627202 5.601050 5.267840 3.495804 2.436240 15 C 2.964075 4.733399 4.908528 3.184144 1.527570 16 H 5.378807 5.246692 6.509104 6.046319 2.142299 17 H 5.063289 5.618279 5.938660 5.381702 2.716737 18 H 5.518119 7.090034 6.738837 5.368727 3.743762 19 H 3.191526 5.156452 4.487643 2.983972 2.840116 20 H 1.111185 2.790522 2.381846 1.769330 4.200916 21 H 2.175807 3.085786 1.770903 2.417085 4.029894 22 H 3.532483 1.770311 2.483597 4.336623 4.644016 23 H 3.684651 3.067249 3.902496 4.418085 2.820920 24 H 4.086906 6.406889 5.810206 3.690116 3.396920 25 H 5.695124 7.293120 7.332548 5.656958 3.274820 26 H 6.359235 7.043283 7.541389 6.632198 3.359529 27 H 5.604831 6.192427 7.194897 6.083699 2.140316 28 H 3.975284 2.415749 4.324079 4.970973 3.032247 29 H 3.622412 5.474489 5.718470 3.754773 2.259905 30 H 2.128163 3.544106 4.119616 2.782779 2.663765 11 12 13 14 15 11 C 0.000000 12 C 1.543210 0.000000 13 C 2.558379 1.541254 0.000000 14 C 3.056469 2.627633 1.554637 0.000000 15 C 2.678087 3.075465 2.602201 1.536589 0.000000 16 H 1.106551 2.196489 3.515407 4.039181 3.587611 17 H 2.171978 1.107194 2.177169 2.965495 3.492253 18 H 3.498156 2.163871 1.107605 2.168417 3.517734 19 H 3.571696 2.993818 2.177587 1.107740 2.159194 20 H 5.652863 6.190972 5.950219 4.580279 3.695094 21 H 5.075842 4.954992 4.892431 3.919773 3.934331 22 H 5.491729 5.797163 6.334112 5.665942 5.232999 23 H 3.277074 3.484705 4.293891 4.061176 3.797660 24 H 4.008656 3.541393 2.174002 1.104581 2.177954 25 H 2.894916 2.167097 1.106286 2.180908 2.984850 26 H 2.182884 1.104528 2.178282 3.558947 4.074563 27 H 1.106627 2.198752 2.917693 3.512031 3.036159 28 H 3.582796 4.434807 5.345770 5.014543 4.207177 29 H 3.200391 3.743983 3.129997 2.201044 1.095058 30 H 4.082756 4.931470 4.757137 3.579465 2.188534 16 17 18 19 20 16 H 0.000000 17 H 2.455378 0.000000 18 H 4.328044 2.436222 0.000000 19 H 4.380500 2.913396 2.398483 0.000000 20 H 6.059179 6.051677 6.560990 4.257958 0.000000 21 H 5.359228 4.334285 5.088646 3.002818 3.054642 22 H 5.278521 5.071536 6.705150 4.979305 3.897263 23 H 3.059140 2.770916 4.737000 3.605078 4.449753 24 H 5.047965 3.961797 2.537036 1.771014 4.956910 25 H 3.914510 3.073982 1.770592 3.069403 6.584309 26 H 2.583161 1.771695 2.529023 3.976252 7.287800 27 H 1.773224 3.093074 3.923700 4.265651 6.258880 28 H 3.109610 4.040532 6.034994 4.813667 4.355679 29 H 4.156673 4.367201 4.091329 3.041788 4.137356 30 H 4.613369 5.138273 5.633357 3.784563 2.168230 21 22 23 24 25 21 H 0.000000 22 H 2.498966 0.000000 23 H 2.783524 2.397132 0.000000 24 H 4.581578 6.552699 5.119560 0.000000 25 H 5.885506 7.302547 5.237907 2.410003 0.000000 26 H 5.983222 6.710703 4.339297 4.332819 2.434909 27 H 6.040934 6.495972 4.352199 4.268695 2.823406 28 H 3.853433 2.613857 1.770535 6.041353 6.092213 29 H 4.919088 6.184889 4.816632 2.402760 3.133115 30 H 3.985578 4.714463 4.193731 4.034583 5.144320 26 27 28 29 30 26 H 0.000000 27 H 2.484043 0.000000 28 H 5.232351 4.436991 0.000000 29 H 4.603036 3.183820 5.002034 0.000000 30 H 5.951206 4.427475 3.874327 2.339213 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6871252 0.7040986 0.6080347 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5933236335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000104 -0.000382 -0.000073 Rot= 1.000000 0.000025 0.000036 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.328776575575E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.18D-03 Max=7.28D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.60D-04 Max=2.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.23D-05 Max=5.64D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.82D-06 Max=1.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.24D-06 Max=1.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.16D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.13D-08 Max=2.40D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=3.92D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002558286 0.003850199 0.000671682 2 6 0.000465434 0.006973586 -0.001303457 3 6 0.003899667 0.005434441 -0.003330339 4 6 0.000893865 -0.002818836 -0.002433998 5 6 -0.006100265 -0.002455020 -0.001100803 6 6 -0.010387087 -0.003361098 0.003208890 7 1 0.000135926 -0.000555860 -0.000176365 8 1 -0.000594291 -0.000536081 -0.000150884 9 1 -0.001566770 0.000029745 0.000600956 10 6 0.000613866 0.002293795 0.001653054 11 6 -0.002249200 -0.001524258 0.000806397 12 6 -0.000586841 -0.002256981 0.000982990 13 6 0.002535300 -0.003061251 -0.003995595 14 6 0.005801497 -0.000738753 0.001616319 15 6 0.008509084 0.000583231 0.003739907 16 1 -0.000489052 -0.000064587 -0.000062107 17 1 -0.000071842 -0.000211704 0.000104832 18 1 -0.000303846 -0.000556166 -0.000538866 19 1 0.000130672 -0.000141114 0.000435520 20 1 -0.000863040 -0.001105939 0.000502200 21 1 -0.000426309 0.000180968 -0.000022523 22 1 0.000350088 -0.000444987 -0.000189753 23 1 0.000431805 0.000766564 -0.000326939 24 1 0.000516764 -0.000079996 -0.000141384 25 1 0.000602915 -0.000256313 -0.000876117 26 1 -0.000110768 -0.000357500 0.000203424 27 1 -0.000155834 -0.000427034 0.000101857 28 1 0.000762992 0.000362424 -0.000349428 29 1 0.000714668 -0.000131843 0.000365125 30 1 0.000098887 0.000610368 0.000005406 ------------------------------------------------------------------- Cartesian Forces: Max 0.010387087 RMS 0.002374472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 33 Maximum DWI gradient std dev = 0.001569520 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17815 NET REACTION COORDINATE UP TO THIS POINT = 4.45846 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852557 -0.902462 -0.879757 2 6 0 0.515507 0.555879 -0.625318 3 6 0 1.328788 1.591856 0.028104 4 6 0 2.730235 1.075969 0.380146 5 6 0 2.689032 -0.372212 0.891769 6 6 0 2.095646 -1.382106 -0.119054 7 1 0 3.382916 1.139844 -0.511232 8 1 0 3.713593 -0.693398 1.159762 9 1 0 1.905306 -2.341892 0.390660 10 6 0 -0.807265 0.423185 -0.830164 11 6 0 -1.986986 1.279849 -0.658808 12 6 0 -2.543293 0.914188 0.733137 13 6 0 -2.696305 -0.609292 0.908681 14 6 0 -1.447551 -1.469493 0.565751 15 6 0 -0.765849 -1.104128 -0.761573 16 1 0 -1.727201 2.354171 -0.711180 17 1 0 -1.860763 1.309935 1.509828 18 1 0 -2.972152 -0.814866 1.961461 19 1 0 -0.707932 -1.362050 1.383045 20 1 0 2.878810 -1.588432 -0.880023 21 1 0 2.097563 -0.410124 1.826771 22 1 0 3.185696 1.731774 1.145579 23 1 0 0.801349 1.898925 0.961107 24 1 0 -1.747770 -2.532612 0.555251 25 1 0 -3.548511 -0.953821 0.292925 26 1 0 -3.518297 1.408179 0.892048 27 1 0 -2.741252 1.100186 -1.448442 28 1 0 1.393052 2.507202 -0.592760 29 1 0 -1.175117 -1.668210 -1.606997 30 1 0 1.063210 -1.099478 -1.956968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518255 0.000000 3 C 2.696781 1.470250 0.000000 4 C 3.004533 2.487262 1.534317 0.000000 5 C 2.606168 2.808401 2.540422 1.536452 0.000000 6 C 1.534275 2.551260 3.074764 2.587283 1.547176 7 H 3.272543 2.928492 2.171322 1.106629 2.176281 8 H 3.519784 3.869749 3.491465 2.169205 1.106665 9 H 2.189566 3.370583 3.992266 3.516019 2.178296 10 C 2.124808 1.345100 2.581692 3.795377 3.977663 11 C 3.588078 2.605326 3.400522 4.834581 5.196031 12 C 4.175338 3.366013 3.993660 5.287805 5.390475 13 C 3.984832 3.745199 4.671385 5.706733 5.390580 14 C 2.775160 3.061760 4.167610 4.895684 4.292042 15 C 1.635199 2.101443 3.504201 4.275389 3.899416 16 H 4.158031 2.875928 3.235233 4.763773 5.431917 17 H 4.238741 3.282394 3.528204 4.733729 4.890016 18 H 4.765354 4.553475 5.294173 6.212330 5.778338 19 H 2.786866 3.034596 3.835316 4.332521 3.572183 20 H 2.139218 3.201272 3.652601 2.951124 2.157419 21 H 3.019558 3.073891 2.798953 2.168287 1.107024 22 H 4.060138 3.413022 2.171736 1.106080 2.176661 23 H 3.352487 2.098148 1.114889 2.176092 2.954018 24 H 3.387970 4.006862 5.172459 5.753699 4.946290 25 H 4.554911 4.431546 5.508052 6.599265 6.293157 26 H 5.251926 4.393221 4.926903 6.278261 6.457610 27 H 4.153247 3.402981 4.357425 5.769012 6.093647 28 H 3.464147 2.139815 1.107909 2.187015 3.489186 29 H 2.286200 2.961161 4.423926 5.170206 4.780700 30 H 1.115155 2.193963 3.354745 3.601894 3.359689 6 7 8 9 10 6 C 0.000000 7 H 2.858513 0.000000 8 H 2.174268 2.502468 0.000000 9 H 1.103280 3.888344 2.564947 0.000000 10 C 3.491654 4.262972 5.064062 4.061293 0.000000 11 C 4.903593 5.373753 6.300595 5.419255 1.467984 12 C 5.245851 6.059648 6.474177 5.523530 2.387214 13 C 4.961480 6.483252 6.415366 4.944196 2.767322 14 C 3.609825 5.594813 5.252864 3.468917 2.437371 15 C 2.945888 4.723381 4.891384 3.161451 1.529414 16 H 5.378154 5.256221 6.510786 6.038391 2.142229 17 H 5.055049 5.622258 5.933746 5.363921 2.715096 18 H 5.507530 7.093800 6.734736 5.346852 3.743352 19 H 3.180684 5.155850 4.477369 2.962082 2.845211 20 H 1.111301 2.798860 2.378797 1.769193 4.199552 21 H 2.175083 3.085578 1.771073 2.414768 4.023895 22 H 3.533235 1.770396 2.482002 4.336364 4.643242 23 H 3.688783 3.067324 3.903943 4.419124 2.823844 24 H 4.068194 6.399083 5.794362 3.661753 3.397156 25 H 5.675356 7.285243 7.318291 5.628535 3.266788 26 H 6.350148 7.047549 7.535817 6.612858 3.359453 27 H 5.596841 6.195592 7.189207 6.068006 2.140305 28 H 3.980547 2.415755 4.324359 4.974257 3.039882 29 H 3.604681 5.464570 5.701290 3.732759 2.261133 30 H 2.126907 3.533517 4.111379 2.786409 2.662116 11 12 13 14 15 11 C 0.000000 12 C 1.542951 0.000000 13 C 2.555193 1.541175 0.000000 14 C 3.057681 2.628803 1.554650 0.000000 15 C 2.680500 3.076860 2.600245 1.536228 0.000000 16 H 1.106526 2.196728 3.513578 4.040936 3.589787 17 H 2.172515 1.107118 2.177829 2.964329 3.490817 18 H 3.496311 2.163868 1.107564 2.168168 3.516584 19 H 3.575580 2.995361 2.178370 1.107497 2.160848 20 H 5.652604 6.185838 5.936336 4.563091 3.678603 21 H 5.071257 4.948472 4.885051 3.908998 3.921772 22 H 5.496971 5.801713 6.335191 5.661385 5.224393 23 H 3.283624 3.494039 4.304357 4.069410 3.800272 24 H 4.008244 3.541883 2.173429 1.104746 2.176870 25 H 2.886769 2.166496 1.106395 2.180455 2.979558 26 H 2.183240 1.104496 2.178563 3.560261 4.077024 27 H 1.106670 2.198425 2.912107 3.511964 3.038586 28 H 3.596584 4.448653 5.356278 5.022477 4.210827 29 H 3.201444 3.743918 3.124734 2.198760 1.095642 30 H 4.080454 4.929338 4.752492 3.578399 2.185050 16 17 18 19 20 16 H 0.000000 17 H 2.457874 0.000000 18 H 4.328477 2.440069 0.000000 19 H 4.385771 2.912833 2.400139 0.000000 20 H 6.065308 6.047766 6.550282 4.247051 0.000000 21 H 5.358296 4.327517 5.087629 2.995640 3.053767 22 H 5.288808 5.077143 6.713429 4.978802 3.901412 23 H 3.065510 2.781159 4.754438 3.617999 4.457271 24 H 5.048259 3.960953 2.535190 1.771079 4.935254 25 H 3.907455 3.074725 1.770737 3.069837 6.564220 26 H 2.583267 1.771644 2.526628 3.976607 7.283055 27 H 1.773227 3.093642 3.917675 4.267823 6.255946 28 H 3.126247 4.054830 6.051049 4.825873 4.366259 29 H 4.157744 4.365096 4.085514 3.041767 4.119366 30 H 4.611514 5.135519 5.631983 3.789666 2.166861 21 22 23 24 25 21 H 0.000000 22 H 2.497155 0.000000 23 H 2.785903 2.397307 0.000000 24 H 4.572560 6.547714 5.128475 0.000000 25 H 5.875920 7.299930 5.244607 2.409163 0.000000 26 H 5.976438 6.716585 4.347981 4.333363 2.436987 27 H 6.035080 6.500505 4.358203 4.266031 2.811222 28 H 3.855030 2.614705 1.770485 6.048341 6.097718 29 H 4.907543 6.176832 4.819339 2.398008 3.122988 30 H 3.982684 4.706031 4.192153 4.033203 5.133342 26 27 28 29 30 26 H 0.000000 27 H 2.485268 0.000000 28 H 5.247272 4.450209 0.000000 29 H 4.604334 3.184641 5.005821 0.000000 30 H 5.949406 4.423917 3.870142 2.335817 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6868228 0.7057486 0.6087971 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7256155718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000108 -0.000400 -0.000062 Rot= 1.000000 0.000042 0.000039 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316287509226E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.17D-03 Max=7.33D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=2.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.19D-05 Max=5.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.71D-06 Max=1.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.12D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.10D-08 Max=2.37D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.47D-09 Max=3.71D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001467762 0.004093418 0.000158774 2 6 0.000453331 0.006291581 -0.001110233 3 6 0.003814669 0.005042996 -0.003372072 4 6 0.000916865 -0.002814197 -0.002405827 5 6 -0.005604916 -0.002250676 -0.000621421 6 6 -0.009180333 -0.003254438 0.003343336 7 1 0.000122706 -0.000573454 -0.000184267 8 1 -0.000559956 -0.000476877 -0.000045247 9 1 -0.001536914 0.000078140 0.000622000 10 6 0.000548542 0.002253763 0.001631311 11 6 -0.002150309 -0.001375509 0.000740571 12 6 -0.000524427 -0.002449148 0.000900098 13 6 0.002312736 -0.003212706 -0.003565185 14 6 0.005460991 -0.000695954 0.001721806 15 6 0.006193930 0.001102907 0.002964712 16 1 -0.000481908 -0.000055006 -0.000049202 17 1 -0.000061966 -0.000227406 0.000094200 18 1 -0.000313398 -0.000544217 -0.000504890 19 1 0.000188564 -0.000037568 0.000356647 20 1 -0.000746477 -0.001148285 0.000580502 21 1 -0.000434467 0.000192785 -0.000016240 22 1 0.000347746 -0.000413124 -0.000215430 23 1 0.000430268 0.000767548 -0.000345186 24 1 0.000568896 -0.000096301 -0.000030730 25 1 0.000583288 -0.000269966 -0.000824384 26 1 -0.000102273 -0.000367985 0.000193296 27 1 -0.000141395 -0.000404652 0.000090489 28 1 0.000746369 0.000300357 -0.000391860 29 1 0.000495206 -0.000032920 0.000297228 30 1 0.000122394 0.000576892 -0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009180333 RMS 0.002141480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 33 Maximum DWI gradient std dev = 0.001609981 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17819 NET REACTION COORDINATE UP TO THIS POINT = 4.63665 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851190 -0.897454 -0.879816 2 6 0 0.516055 0.563134 -0.626560 3 6 0 1.333371 1.597726 0.023982 4 6 0 2.731371 1.072562 0.377243 5 6 0 2.682511 -0.374812 0.891286 6 6 0 2.085100 -1.385939 -0.114922 7 1 0 3.384666 1.131450 -0.514003 8 1 0 3.705788 -0.699926 1.159791 9 1 0 1.883309 -2.340828 0.399963 10 6 0 -0.806637 0.425925 -0.828203 11 6 0 -1.989547 1.278272 -0.657921 12 6 0 -2.543911 0.911111 0.734193 13 6 0 -2.693633 -0.613264 0.904596 14 6 0 -1.441108 -1.470274 0.567845 15 6 0 -0.759365 -1.102531 -0.758410 16 1 0 -1.734105 2.353513 -0.711753 17 1 0 -1.861602 1.306534 1.511138 18 1 0 -2.976738 -0.822677 1.954615 19 1 0 -0.704833 -1.361867 1.387725 20 1 0 2.869036 -1.605223 -0.871502 21 1 0 2.091212 -0.407246 1.826670 22 1 0 3.190737 1.726095 1.142326 23 1 0 0.807507 1.910018 0.956058 24 1 0 -1.739221 -2.534093 0.555452 25 1 0 -3.540452 -0.957896 0.281306 26 1 0 -3.519751 1.402823 0.894792 27 1 0 -2.743234 1.094518 -1.447230 28 1 0 1.403723 2.511202 -0.598772 29 1 0 -1.169193 -1.668058 -1.603159 30 1 0 1.065149 -1.091384 -1.957354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519793 0.000000 3 C 2.697271 1.470235 0.000000 4 C 2.999374 2.484908 1.534599 0.000000 5 C 2.600710 2.806623 2.542303 1.536724 0.000000 6 C 1.531737 2.553931 3.080040 2.589232 1.546522 7 H 3.266309 2.926531 2.171325 1.106608 2.176393 8 H 3.513936 3.867915 3.492510 2.168775 1.106747 9 H 2.187792 3.369886 3.994496 3.517237 2.178380 10 C 2.121883 1.344991 2.584371 3.793250 3.971395 11 C 3.585081 2.605848 3.407173 4.837453 5.192384 12 C 4.171647 3.366916 4.001144 5.289809 5.384586 13 C 3.978776 3.745724 4.677683 5.705329 5.381446 14 C 2.771006 3.064611 4.172067 4.889982 4.278888 15 C 1.628092 2.102028 3.504721 4.266847 3.885561 16 H 4.157015 2.876792 3.243752 4.771501 5.433230 17 H 4.234792 3.282628 3.536139 4.736651 4.884681 18 H 4.763677 4.558787 5.306857 6.217921 5.775669 19 H 2.789019 3.041963 3.843600 4.330706 3.562980 20 H 2.138389 3.209094 3.663200 2.957845 2.157805 21 H 3.017123 3.072637 2.800700 2.168058 1.107082 22 H 4.055311 3.411065 2.171861 1.106107 2.176034 23 H 3.354734 2.098505 1.114821 2.176606 2.956398 24 H 3.383609 4.009518 5.176409 5.746818 4.932240 25 H 4.542948 4.426398 5.509226 6.593007 6.279915 26 H 5.248393 4.394009 4.934480 6.281199 6.451981 27 H 4.148468 3.402768 4.363071 5.770657 6.088210 28 H 3.464565 2.140957 1.107795 2.187451 3.490652 29 H 2.280132 2.961760 4.424450 5.162112 4.767637 30 H 1.115560 2.193159 3.350962 3.592952 3.353220 6 7 8 9 10 6 C 0.000000 7 H 2.861011 0.000000 8 H 2.173048 2.501728 0.000000 9 H 1.103466 3.891801 2.567358 0.000000 10 C 3.486226 4.261867 5.057830 4.049583 0.000000 11 C 4.898532 5.378144 6.297157 5.405184 1.467912 12 C 5.236906 6.062554 6.468022 5.503371 2.386337 13 C 4.946992 6.480908 6.405093 4.918082 2.764644 14 C 3.592691 5.588153 5.237783 3.440610 2.438662 15 C 2.930082 4.714170 4.876390 3.139894 1.530779 16 H 5.378293 5.266342 6.512956 6.029795 2.142277 17 H 5.046775 5.626293 5.928335 5.344372 2.713105 18 H 5.497495 7.097897 6.730748 5.323700 3.743317 19 H 3.168952 5.153368 4.465837 2.938115 2.849017 20 H 1.111330 2.807678 2.376104 1.769010 4.199763 21 H 2.174318 3.085346 1.771227 2.411940 4.017469 22 H 3.533817 1.770490 2.480153 4.335934 4.642460 23 H 3.693586 3.067408 3.905553 4.419987 2.826939 24 H 4.048838 6.390161 5.777328 3.631013 3.397928 25 H 5.655711 7.277029 7.303854 5.598551 3.258790 26 H 6.341220 7.051902 7.529953 6.591877 3.359171 27 H 5.589322 6.198664 7.183764 6.051333 2.140238 28 H 3.985737 2.415582 4.324741 4.976913 3.047411 29 H 3.589549 5.455377 5.686529 3.712531 2.262028 30 H 2.126410 3.521990 4.103999 2.790598 2.660976 11 12 13 14 15 11 C 0.000000 12 C 1.542760 0.000000 13 C 2.552471 1.541160 0.000000 14 C 3.059052 2.629609 1.554570 0.000000 15 C 2.681729 3.076885 2.597376 1.535890 0.000000 16 H 1.106476 2.197059 3.512128 4.042841 3.591174 17 H 2.173013 1.107044 2.178484 2.962648 3.488462 18 H 3.494836 2.163976 1.107494 2.168104 3.515048 19 H 3.578476 2.995953 2.179253 1.107274 2.162434 20 H 5.653847 6.181438 5.922988 4.546126 3.664803 21 H 5.066237 4.941248 4.877233 3.897686 3.910480 22 H 5.502434 5.806631 6.336791 5.656924 5.217014 23 H 3.290523 3.504146 4.315968 4.078401 3.803938 24 H 4.008624 3.542443 2.173105 1.104869 2.176171 25 H 2.878872 2.165961 1.106511 2.179882 2.972604 26 H 2.183565 1.104462 2.178801 3.561227 4.077941 27 H 1.106715 2.198175 2.906900 3.512011 3.039282 28 H 3.610802 4.463283 5.367562 5.030528 4.214677 29 H 3.201144 3.742349 3.118548 2.196888 1.096075 30 H 4.078598 4.927446 4.748452 3.577920 2.183219 16 17 18 19 20 16 H 0.000000 17 H 2.460419 0.000000 18 H 4.329184 2.444123 0.000000 19 H 4.389903 2.910963 2.402840 0.000000 20 H 6.073385 6.044355 6.540060 4.235076 0.000000 21 H 5.357092 4.319878 5.086558 2.986945 3.052915 22 H 5.299560 5.083128 6.722634 4.977067 3.905979 23 H 3.072145 2.792213 4.773390 3.630253 4.466183 24 H 5.049210 3.959637 2.533387 1.771087 4.912742 25 H 3.900574 3.075495 1.770882 3.070520 6.544428 26 H 2.583279 1.771613 2.524071 3.976211 7.279061 27 H 1.773227 3.094215 3.911868 4.269177 6.254409 28 H 3.143819 4.070048 6.068193 4.836614 4.377953 29 H 4.157735 4.361935 4.079173 3.042165 4.104456 30 H 4.610278 5.132866 5.631390 3.794147 2.167282 21 22 23 24 25 21 H 0.000000 22 H 2.495681 0.000000 23 H 2.788472 2.397563 0.000000 24 H 4.561983 6.542026 5.137746 0.000000 25 H 5.865749 7.297539 5.252140 2.409146 0.000000 26 H 5.968891 6.722830 4.357312 4.334137 2.439218 27 H 6.028730 6.505129 4.364470 4.264457 2.799249 28 H 3.856521 2.615576 1.770421 6.055190 6.103609 29 H 4.897307 6.169842 4.822818 2.394692 3.111015 30 H 3.979911 4.697268 4.190795 4.032381 5.122595 26 27 28 29 30 26 H 0.000000 27 H 2.486584 0.000000 28 H 5.263063 4.463645 0.000000 29 H 4.603824 3.183355 5.009482 0.000000 30 H 5.947866 4.420653 3.865101 2.334586 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6865125 0.7072728 0.6095053 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8455544849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000106 -0.000405 -0.000050 Rot= 1.000000 0.000059 0.000041 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304749420867E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.16D-03 Max=7.33D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=2.94D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.16D-05 Max=5.46D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.63D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.20D-06 Max=1.40D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.10D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.08D-08 Max=2.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.41D-09 Max=3.53D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796537 0.004101609 -0.000232406 2 6 0.000440090 0.005669059 -0.000938385 3 6 0.003736680 0.004625017 -0.003406766 4 6 0.000949256 -0.002783591 -0.002369633 5 6 -0.005139310 -0.002034287 -0.000188408 6 6 -0.008203835 -0.003090434 0.003432792 7 1 0.000111166 -0.000585954 -0.000190190 8 1 -0.000527001 -0.000424148 0.000043736 9 1 -0.001489002 0.000122653 0.000629655 10 6 0.000491533 0.002267065 0.001595713 11 6 -0.002065819 -0.001217538 0.000723244 12 6 -0.000503477 -0.002611206 0.000841832 13 6 0.002070099 -0.003325661 -0.003163845 14 6 0.005147873 -0.000578206 0.001712409 15 6 0.004566804 0.001496799 0.002269672 16 1 -0.000473767 -0.000044170 -0.000028907 17 1 -0.000055128 -0.000242914 0.000086899 18 1 -0.000310491 -0.000532008 -0.000468429 19 1 0.000229681 0.000059160 0.000287732 20 1 -0.000662526 -0.001153043 0.000634194 21 1 -0.000435069 0.000205621 -0.000007907 22 1 0.000344086 -0.000378535 -0.000239141 23 1 0.000428523 0.000759941 -0.000361184 24 1 0.000611623 -0.000102168 0.000052494 25 1 0.000553495 -0.000282515 -0.000762849 26 1 -0.000095953 -0.000373304 0.000185775 27 1 -0.000128100 -0.000376871 0.000081821 28 1 0.000726866 0.000239686 -0.000428645 29 1 0.000334201 0.000048037 0.000234522 30 1 0.000144041 0.000541904 -0.000025796 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203835 RMS 0.001965277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 33 Maximum DWI gradient std dev = 0.001911950 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17825 NET REACTION COORDINATE UP TO THIS POINT = 4.81490 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850404 -0.892201 -0.880303 2 6 0 0.516623 0.570119 -0.627684 3 6 0 1.338174 1.603451 0.019539 4 6 0 2.732634 1.068977 0.374193 5 6 0 2.676115 -0.377308 0.891291 6 6 0 2.074952 -1.389782 -0.110414 7 1 0 3.386389 1.122332 -0.517049 8 1 0 3.697934 -0.706155 1.161042 9 1 0 1.860632 -2.339156 0.409986 10 6 0 -0.806032 0.428888 -0.826164 11 6 0 -1.992180 1.276792 -0.656968 12 6 0 -2.544569 0.907636 0.735261 13 6 0 -2.691088 -0.617628 0.900721 14 6 0 -1.434604 -1.470921 0.570008 15 6 0 -0.754199 -1.100393 -0.755863 16 1 0 -1.741343 2.352985 -0.712007 17 1 0 -1.862423 1.302672 1.512452 18 1 0 -2.981506 -0.830840 1.947879 19 1 0 -0.701014 -1.360272 1.391729 20 1 0 2.859760 -1.623005 -0.861825 21 1 0 2.084467 -0.403973 1.826712 22 1 0 3.196063 1.720565 1.138513 23 1 0 0.814046 1.921700 0.950464 24 1 0 -1.729509 -2.535702 0.556739 25 1 0 -3.532365 -0.962438 0.269871 26 1 0 -3.521231 1.397050 0.897624 27 1 0 -2.745159 1.088919 -1.446048 28 1 0 1.414811 2.514588 -0.605720 29 1 0 -1.164965 -1.666800 -1.599972 30 1 0 1.067513 -1.083306 -1.957918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521055 0.000000 3 C 2.697391 1.470244 0.000000 4 C 2.993789 2.482603 1.534913 0.000000 5 C 2.595550 2.805050 2.544296 1.536986 0.000000 6 C 1.529651 2.556789 3.085316 2.590924 1.545935 7 H 3.259067 2.924506 2.171310 1.106596 2.176426 8 H 3.508580 3.866414 3.493676 2.168416 1.106807 9 H 2.186112 3.368531 3.996193 3.518102 2.178420 10 C 2.119431 1.344901 2.586974 3.791138 3.965470 11 C 3.582554 2.606595 3.414033 4.840490 5.189039 12 C 4.168370 3.367853 4.009004 5.292000 5.378751 13 C 3.973614 3.746489 4.684509 5.704264 5.372589 14 C 2.767595 3.067181 4.176491 4.884189 4.265820 15 C 1.622831 2.102863 3.505716 4.259248 3.873374 16 H 4.156526 2.878217 3.252751 4.779642 5.434979 17 H 4.231096 3.282785 3.544443 4.739704 4.879190 18 H 4.762974 4.564332 5.320141 6.223920 5.773278 19 H 2.790720 3.047471 3.850305 4.327420 3.552697 20 H 2.138207 3.217904 3.674513 2.964906 2.158449 21 H 3.014832 3.071002 2.802245 2.167836 1.107145 22 H 4.050220 3.409160 2.171997 1.106128 2.175439 23 H 3.357242 2.098995 1.114725 2.177200 2.959094 24 H 3.379665 4.011745 5.179947 5.739142 4.917328 25 H 4.531721 4.421384 5.510771 6.586937 6.266878 26 H 5.245273 4.394843 4.942414 6.284301 6.446354 27 H 4.144030 3.402661 4.368787 5.772338 6.083025 28 H 3.464125 2.142004 1.107697 2.187848 3.492133 29 H 2.275882 2.962582 4.425276 5.154908 4.756372 30 H 1.115756 2.192445 3.346977 3.583809 3.347242 6 7 8 9 10 6 C 0.000000 7 H 2.862855 0.000000 8 H 2.172100 2.501282 0.000000 9 H 1.103657 3.894769 2.570303 0.000000 10 C 3.481369 4.260611 5.052032 4.037479 0.000000 11 C 4.893965 5.382605 6.294016 5.390513 1.467827 12 C 5.228123 6.065528 6.461769 5.482085 2.385322 13 C 4.932925 6.478677 6.394936 4.891077 2.762384 14 C 3.575827 5.581096 5.222752 3.411454 2.440015 15 C 2.916238 4.705529 4.863275 3.119468 1.531773 16 H 5.379064 5.276945 6.515550 6.020737 2.142425 17 H 5.038444 5.630402 5.922537 5.323484 2.710828 18 H 5.487873 7.102171 6.726781 5.299663 3.743651 19 H 3.156468 5.149138 4.453295 2.912742 2.851521 20 H 1.111277 2.816573 2.373845 1.768794 4.201139 21 H 2.173561 3.085097 1.771357 2.408765 4.010785 22 H 3.534257 1.770591 2.478175 4.335374 4.641676 23 H 3.698819 3.067495 3.907272 4.420674 2.830115 24 H 4.028914 6.380176 5.759302 3.598510 3.399121 25 H 5.636421 7.268745 7.289519 5.567710 3.251149 26 H 6.332443 7.056343 7.523909 6.569739 3.358733 27 H 5.582235 6.201616 7.178625 6.034060 2.140120 28 H 3.990642 2.415235 4.325192 4.978880 3.054649 29 H 3.576672 5.446724 5.673960 3.694080 2.262636 30 H 2.126530 3.509719 4.097471 2.795204 2.660407 11 12 13 14 15 11 C 0.000000 12 C 1.542631 0.000000 13 C 2.550234 1.541193 0.000000 14 C 3.060439 2.629994 1.554423 0.000000 15 C 2.682048 3.075883 2.594007 1.535635 0.000000 16 H 1.106408 2.197451 3.511047 4.044738 3.591962 17 H 2.173451 1.106979 2.179095 2.960414 3.485417 18 H 3.493724 2.164176 1.107404 2.168211 3.513371 19 H 3.580275 2.995505 2.180138 1.107079 2.163913 20 H 5.656157 6.177508 5.910099 4.529331 3.653089 21 H 5.060898 4.933514 4.869193 3.886071 3.900349 22 H 5.508044 5.811912 6.338946 5.652598 5.210666 23 H 3.297673 3.514959 4.328583 4.087916 3.808411 24 H 4.009637 3.542989 2.173009 1.104945 2.175837 25 H 2.871472 2.165527 1.106622 2.179274 2.964686 26 H 2.183853 1.104425 2.179007 3.561825 4.077708 27 H 1.106762 2.198001 2.902164 3.512096 3.038645 28 H 3.625238 4.478528 5.379456 5.038431 4.218440 29 H 3.199731 3.739565 3.111797 2.195424 1.096387 30 H 4.077285 4.925871 4.745077 3.577883 2.182628 16 17 18 19 20 16 H 0.000000 17 H 2.462933 0.000000 18 H 4.330098 2.448227 0.000000 19 H 4.392751 2.907699 2.406293 0.000000 20 H 6.082852 6.041175 6.530111 4.222162 0.000000 21 H 5.355627 4.311535 5.085369 2.977016 3.052106 22 H 5.310589 5.089474 6.732540 4.974222 3.910743 23 H 3.078933 2.804018 4.793489 3.641629 4.475966 24 H 5.050655 3.957798 2.531664 1.771058 4.889451 25 H 3.894081 3.076270 1.771010 3.071381 6.525055 26 H 2.583162 1.771599 2.521474 3.974995 7.275537 27 H 1.773224 3.094776 3.906415 4.269666 6.253877 28 H 3.162075 4.086032 6.086079 4.845726 4.390119 29 H 4.156846 4.357912 4.072579 3.042940 4.092089 30 H 4.609779 5.130388 5.631478 3.797965 2.169066 21 22 23 24 25 21 H 0.000000 22 H 2.494579 0.000000 23 H 2.791153 2.397878 0.000000 24 H 4.550111 6.535712 5.147148 0.000000 25 H 5.855292 7.295532 5.260489 2.409926 0.000000 26 H 5.960767 6.729393 4.367228 4.335090 2.441594 27 H 6.022041 6.509766 4.370897 4.263870 2.787855 28 H 3.857871 2.616426 1.770351 6.061641 6.109903 29 H 4.888323 6.163774 4.826857 2.392718 3.097906 30 H 3.977325 4.688315 4.189629 4.031909 5.112390 26 27 28 29 30 26 H 0.000000 27 H 2.487977 0.000000 28 H 5.279530 4.477056 0.000000 29 H 4.601864 3.180361 5.012763 0.000000 30 H 5.946668 4.417810 3.859261 2.335070 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6862237 0.7086709 0.6101629 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9547930376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000099 -0.000400 -0.000038 Rot= 1.000000 0.000073 0.000041 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.293947648540E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.15D-03 Max=7.28D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.58D-04 Max=2.92D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.40D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.56D-06 Max=1.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.19D-06 Max=1.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.08D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.06D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=3.39D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407602 0.003953423 -0.000496188 2 6 0.000431014 0.005112490 -0.000798018 3 6 0.003669265 0.004206380 -0.003431633 4 6 0.000992097 -0.002732667 -0.002328190 5 6 -0.004728086 -0.001818316 0.000180933 6 6 -0.007444583 -0.002880517 0.003486171 7 1 0.000102173 -0.000593205 -0.000193733 8 1 -0.000497392 -0.000379935 0.000113043 9 1 -0.001427864 0.000159821 0.000625301 10 6 0.000445873 0.002304210 0.001542459 11 6 -0.001990598 -0.001062746 0.000747479 12 6 -0.000520767 -0.002738136 0.000806783 13 6 0.001835438 -0.003400254 -0.002811998 14 6 0.004871676 -0.000412861 0.001612706 15 6 0.003452592 0.001775001 0.001678046 16 1 -0.000464047 -0.000033343 -0.000003380 17 1 -0.000052290 -0.000256774 0.000083135 18 1 -0.000296387 -0.000520531 -0.000431888 19 1 0.000255938 0.000143118 0.000228584 20 1 -0.000604544 -0.001126455 0.000665508 21 1 -0.000428972 0.000218616 0.000001703 22 1 0.000339996 -0.000344463 -0.000259349 23 1 0.000426956 0.000744788 -0.000374192 24 1 0.000643879 -0.000099421 0.000109133 25 1 0.000517844 -0.000293773 -0.000697477 26 1 -0.000092540 -0.000374853 0.000180152 27 1 -0.000116227 -0.000345801 0.000076042 28 1 0.000705659 0.000183297 -0.000458215 29 1 0.000220783 0.000109904 0.000179780 30 1 0.000160716 0.000503005 -0.000032697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444583 RMS 0.001828770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.002255094 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 4.99319 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849976 -0.886908 -0.881106 2 6 0 0.517215 0.576795 -0.628707 3 6 0 1.343175 1.608946 0.014808 4 6 0 2.734034 1.065261 0.371024 5 6 0 2.669866 -0.379658 0.891758 6 6 0 2.065123 -1.393536 -0.105586 7 1 0 3.388101 1.112601 -0.520327 8 1 0 3.690076 -0.712098 1.163345 9 1 0 1.837670 -2.336921 0.420495 10 6 0 -0.805444 0.432079 -0.824091 11 6 0 -1.994866 1.275430 -0.655902 12 6 0 -2.545312 0.903808 0.736357 13 6 0 -2.688701 -0.622326 0.897064 14 6 0 -1.428075 -1.471362 0.572116 15 6 0 -0.750005 -1.097814 -0.753907 16 1 0 -1.748829 2.352602 -0.711832 17 1 0 -1.863281 1.298378 1.513810 18 1 0 -2.986254 -0.839303 1.941333 19 1 0 -0.696639 -1.357336 1.395078 20 1 0 2.850794 -1.641227 -0.851274 21 1 0 2.077463 -0.400300 1.826929 22 1 0 3.201634 1.715252 1.134182 23 1 0 0.820931 1.933778 0.944378 24 1 0 -1.718790 -2.537331 0.558840 25 1 0 -3.524406 -0.967417 0.258829 26 1 0 -3.522768 1.390933 0.900538 27 1 0 -2.747016 1.083514 -1.444869 28 1 0 1.426200 2.517318 -0.613511 29 1 0 -1.162037 -1.664605 -1.597426 30 1 0 1.070239 -1.075415 -1.958580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522124 0.000000 3 C 2.697257 1.470258 0.000000 4 C 2.988054 2.480393 1.535244 0.000000 5 C 2.590820 2.803662 2.546311 1.537229 0.000000 6 C 1.527968 2.559664 3.090405 2.592351 1.545431 7 H 3.251196 2.922468 2.171279 1.106594 2.176392 8 H 3.503785 3.865196 3.494901 2.168132 1.106844 9 H 2.184547 3.366626 3.997371 3.518631 2.178421 10 C 2.117402 1.344822 2.589466 3.789080 3.959904 11 C 3.580440 2.607563 3.421053 4.843682 5.185971 12 C 4.165432 3.368888 4.017235 5.294434 5.373035 13 C 3.969147 3.747501 4.691799 5.703572 5.364062 14 C 2.764589 3.069377 4.180755 4.878324 4.252894 15 C 1.618826 2.103767 3.506975 4.252399 3.862574 16 H 4.156545 2.880166 3.262134 4.788099 5.437059 17 H 4.227630 3.282959 3.553142 4.742954 4.873620 18 H 4.762887 4.569982 5.333796 6.230164 5.771012 19 H 2.791833 3.051230 3.855491 4.322868 3.541545 20 H 2.138495 3.227188 3.686006 2.971990 2.159271 21 H 3.012800 3.069077 2.803575 2.167629 1.107209 22 H 4.045109 3.407340 2.172134 1.106140 2.174901 23 H 3.359985 2.099581 1.114609 2.177848 2.961978 24 H 3.375781 4.013448 5.182973 5.730759 4.901703 25 H 4.521189 4.416674 5.512761 6.581219 6.254203 26 H 5.242490 4.395779 4.950702 6.287609 6.440791 27 H 4.139896 3.402659 4.374516 5.774055 6.078100 28 H 3.463003 2.142922 1.107618 2.188198 3.493567 29 H 2.272911 2.963474 4.426232 5.148431 4.746642 30 H 1.115797 2.191848 3.342836 3.574600 3.341753 6 7 8 9 10 6 C 0.000000 7 H 2.864088 0.000000 8 H 2.171409 2.501094 0.000000 9 H 1.103845 3.897202 2.573574 0.000000 10 C 3.476964 4.259249 5.046657 4.025222 0.000000 11 C 4.889759 5.387136 6.291145 5.375505 1.467738 12 C 5.219460 6.068627 6.455504 5.460094 2.384253 13 C 4.919240 6.476611 6.384964 4.863640 2.760580 14 C 3.559181 5.573674 5.207830 3.381903 2.441342 15 C 2.903914 4.697277 4.851695 3.100108 1.532506 16 H 5.380271 5.287941 6.518463 6.011387 2.142659 17 H 5.030030 5.634646 5.916470 5.301677 2.708371 18 H 5.478455 7.106483 6.722710 5.275041 3.744318 19 H 3.143347 5.143390 4.439966 2.886541 2.852815 20 H 1.111161 2.825206 2.371996 1.768561 4.203262 21 H 2.172851 3.084842 1.771463 2.405423 4.003987 22 H 3.534578 1.770694 2.476177 4.334726 4.640909 23 H 3.704248 3.067581 3.909041 4.421209 2.833316 24 H 4.008457 6.369218 5.740447 3.564788 3.400602 25 H 5.617580 7.260599 7.275444 5.536564 3.244080 26 H 6.323771 7.060909 7.517774 6.546880 3.358213 27 H 5.575494 6.204456 7.173782 6.016503 2.139961 28 H 3.995120 2.414740 4.325677 4.980172 3.061503 29 H 3.565618 5.438453 5.663226 3.677263 2.263027 30 H 2.127107 3.496923 4.091694 2.800062 2.660412 11 12 13 14 15 11 C 0.000000 12 C 1.542556 0.000000 13 C 2.548448 1.541257 0.000000 14 C 3.061724 2.629948 1.554231 0.000000 15 C 2.681711 3.074168 2.590432 1.535466 0.000000 16 H 1.106328 2.197873 3.510286 4.046494 3.592325 17 H 2.173820 1.106925 2.179632 2.957643 3.481905 18 H 3.492933 2.164448 1.107301 2.168451 3.511689 19 H 3.580973 2.994040 2.180956 1.106917 2.165256 20 H 5.659106 6.173793 5.897529 4.512605 3.642873 21 H 5.055332 4.925453 4.861097 3.874341 3.891248 22 H 5.513752 5.817567 6.341651 5.648418 5.205157 23 H 3.305001 3.526429 4.342053 4.097754 3.813471 24 H 4.011105 3.543457 2.173101 1.104980 2.175789 25 H 2.864714 2.165211 1.106722 2.178696 2.956339 26 H 2.184109 1.104386 2.179195 3.562069 4.076674 27 H 1.106810 2.197891 2.897920 3.512155 3.037051 28 H 3.639749 4.494270 5.391809 5.046005 4.221938 29 H 3.197480 3.735872 3.104759 2.194318 1.096607 30 H 4.076557 4.924654 4.742323 3.578096 2.182894 16 17 18 19 20 16 H 0.000000 17 H 2.465354 0.000000 18 H 4.331140 2.452249 0.000000 19 H 4.394294 2.903096 2.410206 0.000000 20 H 6.093164 6.037996 6.520189 4.208440 0.000000 21 H 5.353904 4.302675 5.083999 2.966151 3.051346 22 H 5.321754 5.096201 6.742937 4.970452 3.915491 23 H 3.085792 2.816555 4.814412 3.652065 4.486131 24 H 5.052421 3.955440 2.530030 1.771010 4.865442 25 H 3.888108 3.077034 1.771113 3.072355 6.506114 26 H 2.582907 1.771600 2.518939 3.972978 7.272216 27 H 1.773218 3.095308 3.901388 4.269320 6.253962 28 H 3.180818 4.102681 6.104415 4.853227 4.402215 29 H 4.155305 4.353252 4.065920 3.044025 4.081679 30 H 4.610079 5.128151 5.632070 3.801099 2.171784 21 22 23 24 25 21 H 0.000000 22 H 2.493836 0.000000 23 H 2.793866 2.398234 0.000000 24 H 4.537233 6.528863 5.156514 0.000000 25 H 5.844783 7.294008 5.269617 2.411407 0.000000 26 H 5.952252 6.736271 4.377708 4.336168 2.444096 27 H 6.015144 6.514370 4.377407 4.264108 2.777272 28 H 3.859065 2.617233 1.770279 6.067524 6.116604 29 H 4.880475 6.158469 4.831283 2.391883 3.084240 30 H 3.974966 4.679299 4.188623 4.031536 5.102875 26 27 28 29 30 26 H 0.000000 27 H 2.489424 0.000000 28 H 5.296543 4.490286 0.000000 29 H 4.598825 3.176097 5.015530 0.000000 30 H 5.945851 4.415462 3.852746 2.336800 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6859875 0.7099532 0.6107773 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0557615658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000090 -0.000390 -0.000027 Rot= 1.000000 0.000085 0.000040 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.283743656415E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.15D-03 Max=7.19D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.57D-04 Max=2.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.36D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.51D-06 Max=1.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.07D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.04D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194390 0.003719944 -0.000652106 2 6 0.000427837 0.004621265 -0.000692605 3 6 0.003611814 0.003805255 -0.003446390 4 6 0.001042869 -0.002667645 -0.002283652 5 6 -0.004377145 -0.001610313 0.000484719 6 6 -0.006857003 -0.002642907 0.003512901 7 1 0.000095889 -0.000595655 -0.000194847 8 1 -0.000471619 -0.000343724 0.000164208 9 1 -0.001358619 0.000188415 0.000611902 10 6 0.000410921 0.002342789 0.001473060 11 6 -0.001917941 -0.000918698 0.000803111 12 6 -0.000567714 -0.002829644 0.000790185 13 6 0.001624750 -0.003440015 -0.002514121 14 6 0.004626976 -0.000229972 0.001455453 15 6 0.002688131 0.001959556 0.001189389 16 1 -0.000452144 -0.000023385 0.000025104 17 1 -0.000053792 -0.000267807 0.000082629 18 1 -0.000274300 -0.000509864 -0.000396924 19 1 0.000270430 0.000211512 0.000178250 20 1 -0.000564231 -0.001077834 0.000679162 21 1 -0.000417942 0.000231107 0.000011709 22 1 0.000335808 -0.000312967 -0.000275380 23 1 0.000425507 0.000723558 -0.000384045 24 1 0.000665458 -0.000090931 0.000143955 25 1 0.000480101 -0.000303227 -0.000632979 26 1 -0.000092195 -0.000374095 0.000175199 27 1 -0.000105600 -0.000313192 0.000072857 28 1 0.000683607 0.000132868 -0.000480186 29 1 0.000142623 0.000154678 0.000133634 30 1 0.000171914 0.000460929 -0.000034192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857003 RMS 0.001719331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 26 Maximum DWI gradient std dev = 0.002549863 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 5.17152 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849751 -0.881703 -0.882115 2 6 0 0.517835 0.583153 -0.629655 3 6 0 1.348361 1.614168 0.009814 4 6 0 2.735585 1.061452 0.367754 5 6 0 2.663756 -0.381839 0.892644 6 6 0 2.055534 -1.397130 -0.100481 7 1 0 3.389828 1.102354 -0.523792 8 1 0 3.682224 -0.717792 1.166520 9 1 0 1.814714 -2.334189 0.431302 10 6 0 -0.804868 0.435486 -0.822018 11 6 0 -1.997588 1.274195 -0.654684 12 6 0 -2.546176 0.899670 0.737497 13 6 0 -2.686474 -0.627305 0.893610 14 6 0 -1.421539 -1.471563 0.574084 15 6 0 -0.746519 -1.094888 -0.752486 16 1 0 -1.756480 2.352365 -0.711147 17 1 0 -1.864246 1.293699 1.515255 18 1 0 -2.990828 -0.848031 1.935016 19 1 0 -0.691854 -1.353206 1.397814 20 1 0 2.841985 -1.659463 -0.840082 21 1 0 2.070301 -0.396228 1.827338 22 1 0 3.207424 1.710176 1.129386 23 1 0 0.828137 1.946093 0.937853 24 1 0 -1.707234 -2.538898 0.561501 25 1 0 -3.516669 -0.972797 0.248293 26 1 0 -3.524405 1.384520 0.903518 27 1 0 -2.748794 1.078392 -1.443663 28 1 0 1.437808 2.519398 -0.622039 29 1 0 -1.160075 -1.661651 -1.595474 30 1 0 1.073256 -1.067847 -1.959262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523059 0.000000 3 C 2.696947 1.470267 0.000000 4 C 2.982347 2.478308 1.535580 0.000000 5 C 2.586551 2.802424 2.548273 1.537452 0.000000 6 C 1.526607 2.562434 3.095185 2.593518 1.545007 7 H 3.242972 2.920465 2.171238 1.106599 2.176304 8 H 3.499525 3.864203 3.496129 2.167917 1.106865 9 H 2.183102 3.364285 3.998082 3.518867 2.178390 10 C 2.115742 1.344750 2.591839 3.787110 3.954673 11 C 3.578681 2.608738 3.428194 4.847016 5.183126 12 C 4.162783 3.370082 4.025848 5.297158 5.367470 13 C 3.965199 3.748752 4.699488 5.703257 5.355858 14 C 2.761741 3.071159 4.184792 4.872414 4.240120 15 C 1.615651 2.104638 3.508362 4.246150 3.852904 16 H 4.157026 2.882578 3.271813 4.796783 5.439347 17 H 4.224398 3.283264 3.562288 4.746487 4.868046 18 H 4.763130 4.575647 5.347652 6.236525 5.768726 19 H 2.792300 3.053435 3.859317 4.317283 3.529712 20 H 2.139082 3.236553 3.697282 2.978853 2.160191 21 H 3.011074 3.066946 2.804689 2.167445 1.107270 22 H 4.040123 3.405627 2.172273 1.106145 2.174431 23 H 3.362912 2.100232 1.114478 2.178522 2.964929 24 H 3.371720 4.014597 5.185458 5.721774 4.885500 25 H 4.511291 4.412368 5.515231 6.575950 6.241960 26 H 5.239990 4.396876 4.959364 6.291176 6.435331 27 H 4.136041 3.402754 4.380220 5.775806 6.073409 28 H 3.461349 2.143700 1.107556 2.188498 3.494909 29 H 2.270816 2.964344 4.427211 5.142541 4.738179 30 H 1.115728 2.191381 3.338585 3.565426 3.336715 6 7 8 9 10 6 C 0.000000 7 H 2.864777 0.000000 8 H 2.170924 2.501116 0.000000 9 H 1.104024 3.899105 2.576990 0.000000 10 C 3.472895 4.257831 5.041659 4.012994 0.000000 11 C 4.885787 5.391744 6.288486 5.360359 1.467656 12 C 5.210877 6.071909 6.449280 5.437736 2.383214 13 C 4.905862 6.474734 6.375184 4.836101 2.759229 14 C 3.542685 5.565935 5.193029 3.352290 2.442585 15 C 2.892743 4.689300 4.841337 3.081742 1.533064 16 H 5.381735 5.299256 6.521579 6.001867 2.142961 17 H 5.021537 5.639115 5.910249 5.279325 2.705856 18 H 5.469052 7.110732 6.718420 5.250053 3.745273 19 H 3.129689 5.136386 4.426037 2.859957 2.853042 20 H 1.111005 2.833338 2.370484 1.768320 4.205790 21 H 2.172212 3.084592 1.771547 2.402069 3.997179 22 H 3.534794 1.770795 2.474237 4.334035 4.640183 23 H 3.709687 3.067663 3.910803 4.421622 2.836509 24 H 3.987515 6.357406 5.720902 3.530294 3.402257 25 H 5.599209 7.252728 7.261695 5.505499 3.237699 26 H 6.315165 7.065653 7.511617 6.523648 3.357681 27 H 5.569013 6.207206 7.169192 5.998900 2.139770 28 H 3.999099 2.414135 4.326170 4.980853 3.067943 29 H 3.555998 5.430455 5.653967 3.661898 2.263270 30 H 2.127996 3.483799 4.086535 2.805027 2.660956 11 12 13 14 15 11 C 0.000000 12 C 1.542527 0.000000 13 C 2.547053 1.541333 0.000000 14 C 3.062824 2.629498 1.554003 0.000000 15 C 2.680913 3.071983 2.586830 1.535358 0.000000 16 H 1.106242 2.198297 3.509781 4.048015 3.592392 17 H 2.174119 1.106885 2.180082 2.954397 3.478119 18 H 3.492408 2.164769 1.107194 2.168777 3.510061 19 H 3.580632 2.991652 2.181665 1.106788 2.166450 20 H 5.662348 6.170105 5.885141 4.495866 3.633700 21 H 5.049601 4.917212 4.853056 3.862634 3.883052 22 H 5.519522 5.823608 6.344875 5.644388 5.200335 23 H 3.312453 3.538522 4.356240 4.107766 3.818946 24 H 4.012866 3.543804 2.173337 1.104981 2.175937 25 H 2.858662 2.165019 1.106807 2.178181 2.947914 26 H 2.184339 1.104343 2.179374 3.561991 4.075103 27 H 1.106859 2.197830 2.894154 3.512147 3.034794 28 H 3.654250 4.510431 5.404501 5.053152 4.225087 29 H 3.194637 3.731541 3.097629 2.193509 1.096758 30 H 4.076416 4.923812 4.740097 3.578384 2.183717 16 17 18 19 20 16 H 0.000000 17 H 2.467641 0.000000 18 H 4.332242 2.456093 0.000000 19 H 4.394587 2.897310 2.414347 0.000000 20 H 6.103873 6.034682 6.510092 4.194041 0.000000 21 H 5.351908 4.293474 5.082397 2.954623 3.050637 22 H 5.332945 5.103350 6.753650 4.965957 3.920053 23 H 3.092653 2.829831 4.835903 3.661599 4.496294 24 H 5.054355 3.952606 2.528476 1.770955 4.840788 25 H 3.882717 3.077774 1.771188 3.073384 6.487568 26 H 2.582523 1.771609 2.516540 3.970242 7.268899 27 H 1.773210 3.095800 3.896813 4.268215 6.254355 28 H 3.199893 4.119943 6.122983 4.859252 4.413856 29 H 4.153319 4.348171 4.059310 3.045348 4.072727 30 H 4.611187 5.126216 5.632983 3.803551 2.175081 21 22 23 24 25 21 H 0.000000 22 H 2.493416 0.000000 23 H 2.796538 2.398613 0.000000 24 H 4.523621 6.521578 5.165742 0.000000 25 H 5.834385 7.293016 5.279465 2.413467 0.000000 26 H 5.943505 6.743485 4.388755 4.337315 2.446697 27 H 6.008130 6.518915 4.383943 4.265010 2.767621 28 H 3.860100 2.617989 1.770209 6.072760 6.123703 29 H 4.873630 6.153790 4.835965 2.391963 3.070428 30 H 3.972847 4.670314 4.187743 4.031049 5.094089 26 27 28 29 30 26 H 0.000000 27 H 2.490893 0.000000 28 H 5.314022 4.503243 0.000000 29 H 4.595017 3.170947 5.017743 0.000000 30 H 5.945427 4.413643 3.845698 2.339383 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6858280 0.7111334 0.6113548 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1506682756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000080 -0.000378 -0.000017 Rot= 1.000000 0.000093 0.000038 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.274047099101E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.14D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.57D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.33D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.46D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.06D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.02D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.29D-09 Max=3.17D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085330 0.003451509 -0.000727876 2 6 0.000429845 0.004191307 -0.000620402 3 6 0.003561458 0.003432140 -0.003452009 4 6 0.001097204 -0.002593884 -0.002237416 5 6 -0.004080967 -0.001413993 0.000729513 6 6 -0.006391762 -0.002394955 0.003519362 7 1 0.000091955 -0.000594062 -0.000193754 8 1 -0.000449358 -0.000313859 0.000200912 9 1 -0.001285678 0.000208975 0.000592594 10 6 0.000384463 0.002369979 0.001392471 11 6 -0.001842571 -0.000788271 0.000879603 12 6 -0.000634101 -0.002888470 0.000786200 13 6 0.001443534 -0.003449986 -0.002265296 14 6 0.004403718 -0.000053729 0.001269699 15 6 0.002151612 0.002073419 0.000792234 16 1 -0.000437726 -0.000014688 0.000054634 17 1 -0.000059373 -0.000275348 0.000084800 18 1 -0.000247821 -0.000499660 -0.000364453 19 1 0.000276133 0.000263948 0.000135658 20 1 -0.000534723 -0.001016193 0.000680138 21 1 -0.000403962 0.000242651 0.000021281 22 1 0.000331486 -0.000284921 -0.000287264 23 1 0.000423899 0.000697885 -0.000390947 24 1 0.000676896 -0.000079431 0.000162468 25 1 0.000442907 -0.000310361 -0.000572356 26 1 -0.000094622 -0.000372126 0.000169764 27 1 -0.000095876 -0.000280246 0.000071694 28 1 0.000661306 0.000089018 -0.000495037 29 1 0.000089072 0.000185708 0.000095473 30 1 0.000178383 0.000417643 -0.000031690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391762 RMS 0.001628595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.002779310 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 5.34986 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849632 -0.876659 -0.883245 2 6 0 0.518489 0.589209 -0.630564 3 6 0 1.353725 1.619099 0.004577 4 6 0 2.737292 1.057576 0.364399 5 6 0 2.657765 -0.383837 0.893905 6 6 0 2.046122 -1.400520 -0.095133 7 1 0 3.391595 1.091673 -0.527402 8 1 0 3.674374 -0.723271 1.170410 9 1 0 1.791961 -2.331030 0.442263 10 6 0 -0.804298 0.439086 -0.819972 11 6 0 -2.000322 1.273088 -0.653282 12 6 0 -2.547193 0.895266 0.738693 13 6 0 -2.684393 -0.632520 0.890334 14 6 0 -1.415017 -1.471519 0.575856 15 6 0 -0.743559 -1.091688 -0.751538 16 1 0 -1.764217 2.352264 -0.709897 17 1 0 -1.865391 1.288692 1.516828 18 1 0 -2.995126 -0.856993 1.928938 19 1 0 -0.686781 -1.348066 1.399990 20 1 0 2.833236 -1.677417 -0.828423 21 1 0 2.063053 -0.391763 1.827942 22 1 0 3.213412 1.705335 1.124181 23 1 0 0.835646 1.958519 0.930935 24 1 0 -1.695006 -2.540354 0.564514 25 1 0 -3.509199 -0.978537 0.238306 26 1 0 -3.526186 1.377840 0.906533 27 1 0 -2.750485 1.073614 -1.442405 28 1 0 1.449579 2.520862 -0.631202 29 1 0 -1.158824 -1.658096 -1.594057 30 1 0 1.076498 -1.060691 -1.959903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523900 0.000000 3 C 2.696507 1.470272 0.000000 4 C 2.976766 2.476369 1.535915 0.000000 5 C 2.582727 2.801307 2.550133 1.537652 0.000000 6 C 1.525496 2.565028 3.099589 2.594440 1.544651 7 H 3.234584 2.918536 2.171197 1.106609 2.176178 8 H 3.495740 3.863382 3.497324 2.167762 1.106872 9 H 2.181777 3.361619 3.998392 3.518858 2.178338 10 C 2.114396 1.344684 2.594104 3.785250 3.949741 11 C 3.577224 2.610099 3.435424 4.850475 5.180440 12 C 4.160387 3.371489 4.034851 5.300209 5.362068 13 C 3.961631 3.750227 4.707521 5.703306 5.347944 14 C 2.758889 3.072539 4.188582 4.866488 4.227501 15 C 1.613023 2.105425 3.509798 4.240398 3.844157 16 H 4.157908 2.885377 3.281701 4.805612 5.441723 17 H 4.221426 3.283816 3.571943 4.750389 4.862542 18 H 4.763499 4.581271 5.361596 6.242914 5.766311 19 H 2.792123 3.054318 3.861983 4.310897 3.517363 20 H 2.139837 3.245734 3.708080 2.985333 2.161146 21 H 3.009660 3.064675 2.805597 2.167289 1.107326 22 H 4.035333 3.404039 2.172415 1.106143 2.174031 23 H 3.365959 2.100923 1.114338 2.179202 2.967848 24 H 3.367353 4.015212 5.187421 5.712303 4.868847 25 H 4.501962 4.408518 5.518186 6.571172 6.230162 26 H 5.237734 4.398182 4.968427 6.295049 6.430001 27 H 4.132441 3.402929 4.385870 5.777585 6.068911 28 H 3.459280 2.144345 1.107511 2.188751 3.496132 29 H 2.269316 2.965144 4.428154 5.137134 4.730755 30 H 1.115585 2.191047 3.334264 3.556356 3.332080 6 7 8 9 10 6 C 0.000000 7 H 2.864993 0.000000 8 H 2.170592 2.501310 0.000000 9 H 1.104192 3.900510 2.580420 0.000000 10 C 3.469068 4.256405 5.036983 4.000917 0.000000 11 C 4.881948 5.396437 6.285975 5.345212 1.467590 12 C 5.202349 6.075424 6.443131 5.415267 2.382272 13 C 4.892723 6.473056 6.365579 4.808685 2.758305 14 C 3.526294 5.557936 5.178347 3.322847 2.443712 15 C 2.882458 4.681539 4.831951 3.064309 1.533507 16 H 5.383307 5.310818 6.524779 5.992254 2.143317 17 H 5.013003 5.643899 5.903981 5.256738 2.703402 18 H 5.459530 7.114852 6.713828 5.224863 3.746473 19 H 3.115590 5.128384 4.411661 2.833306 2.852360 20 H 1.110827 2.840816 2.369228 1.768080 4.208480 21 H 2.171657 3.084356 1.771610 2.398824 3.990421 22 H 3.534916 1.770892 2.472398 4.333334 4.639516 23 H 3.714998 3.067743 3.912509 4.421942 2.839677 24 H 3.966155 6.344873 5.700802 3.495383 3.404001 25 H 5.581293 7.245208 7.248289 5.474772 3.232043 26 H 6.306602 7.070627 7.505489 6.500304 3.357195 27 H 5.562726 6.209888 7.164804 5.981421 2.139555 28 H 4.002558 2.413459 4.326652 4.981005 3.073985 29 H 3.547506 5.422665 5.645882 3.647817 2.263420 30 H 2.129090 3.470505 4.081871 2.809991 2.661986 11 12 13 14 15 11 C 0.000000 12 C 1.542534 0.000000 13 C 2.545986 1.541411 0.000000 14 C 3.063696 2.628690 1.553747 0.000000 15 C 2.679790 3.069506 2.583296 1.535286 0.000000 16 H 1.106151 2.198706 3.509472 4.049249 3.592253 17 H 2.174357 1.106857 2.180439 2.950767 3.474219 18 H 3.492097 2.165119 1.107087 2.169151 3.508502 19 H 3.579352 2.988475 2.182249 1.106692 2.167494 20 H 5.665636 6.166325 5.872833 4.479068 3.625252 21 H 5.043731 4.908898 4.845134 3.851048 3.875653 22 H 5.525327 5.830042 6.348571 5.640516 5.196084 23 H 3.319981 3.551206 4.371019 4.117855 3.824705 24 H 4.014795 3.544015 2.173678 1.104957 2.176207 25 H 2.853324 2.164944 1.106876 2.177744 2.939619 26 H 2.184550 1.104299 2.179547 3.561633 4.073178 27 H 1.106910 2.197799 2.890836 3.512059 3.032092 28 H 3.668685 4.526959 5.417437 5.059843 4.227867 29 H 3.191397 3.726787 3.090528 2.192936 1.096859 30 H 4.076838 4.923345 4.738300 3.578618 2.184883 16 17 18 19 20 16 H 0.000000 17 H 2.469762 0.000000 18 H 4.333350 2.459695 0.000000 19 H 4.393737 2.890547 2.418553 0.000000 20 H 6.114650 6.031177 6.499688 4.179093 0.000000 21 H 5.349608 4.284086 5.080533 2.942660 3.049978 22 H 5.344076 5.110969 6.764548 4.960931 3.924310 23 H 3.099459 2.843860 4.857771 3.670327 4.506189 24 H 5.056344 3.949370 2.526988 1.770901 4.815590 25 H 3.877923 3.078482 1.771237 3.074428 6.469376 26 H 2.582031 1.771624 2.514322 3.966899 7.265460 27 H 1.773200 3.096241 3.892691 4.266453 6.254845 28 H 3.219177 4.137789 6.141631 4.863988 4.424811 29 H 4.151051 4.342856 4.052809 3.046845 4.064863 30 H 4.613072 5.124643 5.634066 3.805341 2.178698 21 22 23 24 25 21 H 0.000000 22 H 2.493276 0.000000 23 H 2.799103 2.399004 0.000000 24 H 4.509513 6.513960 5.174777 0.000000 25 H 5.824195 7.292561 5.289963 2.415984 0.000000 26 H 5.934652 6.751060 4.400382 4.338483 2.449353 27 H 6.001055 6.523382 4.390460 4.266441 2.758942 28 H 3.860975 2.618694 1.770145 6.077340 6.131176 29 H 4.867666 6.149629 4.840806 2.392759 3.056732 30 H 3.970961 4.661425 4.186954 4.030300 5.086009 26 27 28 29 30 26 H 0.000000 27 H 2.492343 0.000000 28 H 5.331920 4.515874 0.000000 29 H 4.590671 3.165221 5.019418 0.000000 30 H 5.945384 4.412354 3.838250 2.342521 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857584 0.7122236 0.6119003 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2411028133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000069 -0.000366 -0.000009 Rot= 1.000000 0.000100 0.000036 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.264795791199E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=6.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.83D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.86D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.43D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.01D-08 Max=2.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.27D-09 Max=3.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035422 0.003178612 -0.000749386 2 6 0.000435425 0.003816631 -0.000576649 3 6 0.003514693 0.003091759 -0.003449744 4 6 0.001150549 -0.002515377 -0.002190270 5 6 -0.003829796 -0.001230742 0.000924510 6 6 -0.006008882 -0.002149560 0.003509093 7 1 0.000089764 -0.000589241 -0.000190828 8 1 -0.000430038 -0.000288573 0.000227066 9 1 -0.001212331 0.000222907 0.000569944 10 6 0.000364241 0.002380401 0.001306944 11 6 -0.001761562 -0.000671208 0.000967707 12 6 -0.000710609 -0.002918799 0.000789410 13 6 0.001290764 -0.003435469 -0.002057137 14 6 0.004192842 0.000100374 0.001076359 15 6 0.001761871 0.002135635 0.000472566 16 1 -0.000420798 -0.000007291 0.000083808 17 1 -0.000068342 -0.000279282 0.000088950 18 1 -0.000219942 -0.000489508 -0.000334861 19 1 0.000275406 0.000301468 0.000099824 20 1 -0.000511335 -0.000948622 0.000672591 21 1 -0.000388724 0.000252989 0.000029755 22 1 0.000326861 -0.000260400 -0.000295441 23 1 0.000421831 0.000669351 -0.000395300 24 1 0.000679216 -0.000066987 0.000169362 25 1 0.000407767 -0.000314882 -0.000517111 26 1 -0.000099241 -0.000369581 0.000163103 27 1 -0.000086734 -0.000247693 0.000071917 28 1 0.000639149 0.000051620 -0.000503743 29 1 0.000052164 0.000206395 0.000064214 30 1 0.000181211 0.000375075 -0.000026654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006008882 RMS 0.001551057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 17 Maximum DWI gradient std dev = 0.002936152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 5.52822 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849559 -0.871811 -0.884431 2 6 0 0.519182 0.594982 -0.631463 3 6 0 1.359260 1.623740 -0.000888 4 6 0 2.739156 1.053651 0.360966 5 6 0 2.651871 -0.385647 0.895497 6 6 0 2.036845 -1.403683 -0.089571 7 1 0 3.393424 1.080625 -0.531121 8 1 0 3.666518 -0.728556 1.174897 9 1 0 1.769538 -2.327507 0.453279 10 6 0 -0.803728 0.442852 -0.817969 11 6 0 -2.003047 1.272107 -0.651673 12 6 0 -2.548380 0.890634 0.739950 13 6 0 -2.682442 -0.637932 0.887214 14 6 0 -1.408529 -1.471251 0.577404 15 6 0 -0.741002 -1.088276 -0.751001 16 1 0 -1.771962 2.352288 -0.708051 17 1 0 -1.866780 1.283416 1.518564 18 1 0 -2.999094 -0.866166 1.923098 19 1 0 -0.681523 -1.342110 1.401662 20 1 0 2.824493 -1.694902 -0.816428 21 1 0 2.055759 -0.386913 1.828731 22 1 0 3.219581 1.700711 1.118620 23 1 0 0.843438 1.970963 0.923661 24 1 0 -1.682265 -2.541675 0.567711 25 1 0 -3.502013 -0.984592 0.228865 26 1 0 -3.528151 1.370908 0.909545 27 1 0 -2.752082 1.069228 -1.441074 28 1 0 1.461473 2.521759 -0.640905 29 1 0 -1.158101 -1.654066 -1.593112 30 1 0 1.079913 -1.053996 -1.960460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524672 0.000000 3 C 2.695964 1.470272 0.000000 4 C 2.971363 2.474587 1.536247 0.000000 5 C 2.579308 2.800286 2.551859 1.537829 0.000000 6 C 1.524578 2.567413 3.103591 2.595133 1.544349 7 H 3.226156 2.916709 2.171163 1.106623 2.176027 8 H 3.492365 3.862696 3.498458 2.167659 1.106869 9 H 2.180568 3.358719 3.998368 3.518651 2.178276 10 C 2.113318 1.344626 2.596273 3.783516 3.945065 11 C 3.576020 2.611617 3.442713 4.854034 5.177851 12 C 4.158223 3.373147 4.044247 5.303607 5.356836 13 C 3.958340 3.751913 4.715850 5.703693 5.340282 14 C 2.755949 3.073556 4.192141 4.860584 4.215041 15 C 1.610759 2.106113 3.511240 4.235071 3.836174 16 H 4.159122 2.888482 3.291718 4.814504 5.444075 17 H 4.218755 3.284718 3.582163 4.754732 4.857180 18 H 4.763861 4.586828 5.375555 6.249277 5.763702 19 H 2.791346 3.054114 3.863703 4.303924 3.504645 20 H 2.140670 3.254573 3.718253 2.991335 2.162091 21 H 3.008537 3.062310 2.806305 2.167162 1.107374 22 H 4.030768 3.402585 2.172560 1.106135 2.173699 23 H 3.369065 2.101637 1.114193 2.179870 2.970661 24 H 3.362632 4.015346 5.188917 5.702462 4.851870 25 H 4.493142 4.405136 5.521608 6.566892 6.218796 26 H 5.235693 4.399735 4.977910 6.299264 6.424823 27 H 4.129080 3.403166 4.391440 5.779384 6.064563 28 H 3.456886 2.144871 1.107478 2.188963 3.497225 29 H 2.268226 2.965850 4.429029 5.132131 4.724188 30 H 1.115389 2.190840 3.329899 3.547433 3.327797 6 7 8 9 10 6 C 0.000000 7 H 2.864796 0.000000 8 H 2.170371 2.501642 0.000000 9 H 1.104350 3.901462 2.583778 0.000000 10 C 3.465416 4.255012 5.032575 3.989067 0.000000 11 C 4.878169 5.401213 6.283548 5.330153 1.467543 12 C 5.193869 6.079207 6.437073 5.392868 2.381476 13 C 4.879770 6.471574 6.356121 4.781537 2.757772 14 C 3.509989 5.549744 5.163787 3.293736 2.444717 15 C 2.872874 4.673966 4.823351 3.047752 1.533875 16 H 5.384872 5.322560 6.527952 5.982590 2.143713 17 H 5.004487 5.649079 5.897757 5.234158 2.701114 18 H 5.449810 7.118811 6.708884 5.199590 3.747880 19 H 3.101143 5.119618 4.396968 2.806802 2.850927 20 H 1.110639 2.847566 2.368165 1.767844 4.211174 21 H 2.171189 3.084140 1.771656 2.395766 3.983742 22 H 3.534947 1.770981 2.470680 4.332648 4.638923 23 H 3.720093 3.067821 3.914116 4.422189 2.842808 24 H 3.944468 6.331754 5.680278 3.460334 3.405779 25 H 5.563810 7.238077 7.235217 5.444542 3.227103 26 H 6.298076 7.075873 7.499428 6.477033 3.356794 27 H 5.556587 6.212518 7.160569 5.964178 2.139319 28 H 4.005511 2.412748 4.327113 4.980715 3.079667 29 H 3.539916 5.415048 5.638740 3.634874 2.263513 30 H 2.130311 3.457159 4.077609 2.814879 2.663446 11 12 13 14 15 11 C 0.000000 12 C 1.542571 0.000000 13 C 2.545191 1.541484 0.000000 14 C 3.064326 2.627581 1.553466 0.000000 15 C 2.678438 3.066861 2.579874 1.535228 0.000000 16 H 1.106061 2.199083 3.509310 4.050177 3.591964 17 H 2.174541 1.106840 2.180707 2.946857 3.470336 18 H 3.491957 2.165485 1.106984 2.169542 3.507009 19 H 3.577253 2.984654 2.182705 1.106624 2.168393 20 H 5.668812 6.162392 5.860539 4.462205 3.617324 21 H 5.037723 4.900578 4.837356 3.839649 3.868954 22 H 5.531137 5.836865 6.352691 5.636813 5.192317 23 H 3.327545 3.564448 4.386285 4.127965 3.830652 24 H 4.016805 3.544088 2.174091 1.104912 2.176544 25 H 2.848672 2.164970 1.106929 2.177382 2.931564 26 H 2.184744 1.104254 2.179715 3.561036 4.071019 27 H 1.106962 2.197784 2.887935 3.511897 3.029103 28 H 3.683021 4.543815 5.430546 5.066096 4.230293 29 H 3.187904 3.721768 3.083531 2.192550 1.096923 30 H 4.077783 4.923242 4.736842 3.578715 2.186252 16 17 18 19 20 16 H 0.000000 17 H 2.471699 0.000000 18 H 4.334425 2.463023 0.000000 19 H 4.391870 2.883034 2.422716 0.000000 20 H 6.125267 6.027489 6.488911 4.163716 0.000000 21 H 5.346956 4.274637 5.078397 2.930444 3.049370 22 H 5.355071 5.119098 6.775541 4.955551 3.928192 23 H 3.106157 2.858656 4.879879 3.678375 4.515646 24 H 5.058309 3.945819 2.525557 1.770852 4.789962 25 H 3.873713 3.079151 1.771264 3.075457 6.451501 26 H 2.581458 1.771641 2.512308 3.963071 7.261836 27 H 1.773189 3.096626 3.889012 4.264142 6.255301 28 H 3.238570 4.156209 6.160260 4.867648 4.434959 29 H 4.148619 4.337460 4.046452 3.048461 4.057827 30 H 4.615679 5.123486 5.635210 3.806512 2.182459 21 22 23 24 25 21 H 0.000000 22 H 2.493375 0.000000 23 H 2.801509 2.399395 0.000000 24 H 4.495108 6.506107 5.183607 0.000000 25 H 5.814260 7.292622 5.301037 2.418844 0.000000 26 H 5.925782 6.759021 4.412602 4.339636 2.452017 27 H 5.993939 6.527753 4.396915 4.268295 2.751230 28 H 3.861691 2.619349 1.770088 6.081300 6.138989 29 H 4.862467 6.145903 4.845735 2.394108 3.043308 30 H 3.969288 4.652668 4.186222 4.029202 5.078583 26 27 28 29 30 26 H 0.000000 27 H 2.493732 0.000000 28 H 5.350206 4.528152 0.000000 29 H 4.585946 3.159149 5.020596 0.000000 30 H 5.945699 4.411579 3.830514 2.346004 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857825 0.7132339 0.6124165 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3280317837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000059 -0.000355 -0.000001 Rot= 1.000000 0.000104 0.000034 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255944617169E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=6.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.85D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.42D-06 Max=1.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.00D-08 Max=2.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=3.13D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017332 0.002917431 -0.000736950 2 6 0.000443079 0.003490305 -0.000555319 3 6 0.003468363 0.002785076 -0.003440730 4 6 0.001199123 -0.002434754 -0.002142635 5 6 -0.003613911 -0.001060683 0.001078471 6 6 -0.005680151 -0.001914810 0.003484024 7 1 0.000088674 -0.000581926 -0.000186482 8 1 -0.000413094 -0.000266439 0.000245881 9 1 -0.001140746 0.000231780 0.000545755 10 6 0.000348560 0.002373201 0.001222400 11 6 -0.001673992 -0.000565790 0.001060133 12 6 -0.000789905 -0.002925199 0.000795512 13 6 0.001162339 -0.003401319 -0.001881312 14 6 0.003988023 0.000224708 0.000888409 15 6 0.001468014 0.002160493 0.000217494 16 1 -0.000401636 -0.000001049 0.000111703 17 1 -0.000079781 -0.000279923 0.000094386 18 1 -0.000192721 -0.000479094 -0.000308192 19 1 0.000269982 0.000325807 0.000069901 20 1 -0.000491212 -0.000879972 0.000659594 21 1 -0.000373425 0.000261997 0.000036701 22 1 0.000321778 -0.000239092 -0.000300503 23 1 0.000419065 0.000639341 -0.000397564 24 1 0.000673663 -0.000054950 0.000168147 25 1 0.000375335 -0.000316754 -0.000467696 26 1 -0.000105361 -0.000366720 0.000154937 27 1 -0.000077926 -0.000215958 0.000072955 28 1 0.000617376 0.000020105 -0.000507458 29 1 0.000026426 0.000219591 0.000038729 30 1 0.000181394 0.000334597 -0.000020289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680151 RMS 0.001482986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 17 Maximum DWI gradient std dev = 0.003037580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 5.70658 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849499 -0.867170 -0.885631 2 6 0 0.519916 0.600499 -0.632381 3 6 0 1.364956 1.628101 -0.006569 4 6 0 2.741175 1.049691 0.357465 5 6 0 2.646056 -0.387265 0.897383 6 6 0 2.027681 -1.406608 -0.083823 7 1 0 3.395328 1.069263 -0.534920 8 1 0 3.658644 -0.733662 1.179897 9 1 0 1.747523 -2.323670 0.464282 10 6 0 -0.803156 0.446754 -0.816015 11 6 0 -2.005739 1.271249 -0.649842 12 6 0 -2.549748 0.885808 0.741273 13 6 0 -2.680605 -0.643507 0.884228 14 6 0 -1.402098 -1.470791 0.578717 15 6 0 -0.738764 -1.084699 -0.750817 16 1 0 -1.779646 2.352428 -0.705594 17 1 0 -1.868472 1.277929 1.520491 18 1 0 -3.002710 -0.875523 1.917483 19 1 0 -0.676165 -1.335529 1.402883 20 1 0 2.815734 -1.711812 -0.804188 21 1 0 2.048437 -0.381691 1.829686 22 1 0 3.225912 1.696284 1.112748 23 1 0 0.851496 1.983356 0.916063 24 1 0 -1.669158 -2.542855 0.570964 25 1 0 -3.495111 -0.990913 0.219945 26 1 0 -3.530330 1.363735 0.912512 27 1 0 -2.753571 1.065268 -1.439657 28 1 0 1.473462 2.522138 -0.651070 29 1 0 -1.157774 -1.649661 -1.592582 30 1 0 1.083460 -1.047780 -1.960906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525390 0.000000 3 C 2.695334 1.470271 0.000000 4 C 2.966157 2.472966 1.536574 0.000000 5 C 2.576251 2.799344 2.553438 1.537986 0.000000 6 C 1.523812 2.569581 3.107190 2.595614 1.544090 7 H 3.217766 2.915001 2.171144 1.106639 2.175861 8 H 3.489345 3.862117 3.499519 2.167601 1.106860 9 H 2.179474 3.355660 3.998069 3.518284 2.178212 10 C 2.112466 1.344574 2.598364 3.781914 3.940607 11 C 3.575026 2.613263 3.450033 4.857669 5.175304 12 C 4.156275 3.375080 4.054032 5.307357 5.351772 13 C 3.955257 3.753797 4.724435 5.704393 5.332837 14 C 2.752883 3.074271 4.195507 4.854740 4.202753 15 C 1.608748 2.106703 3.512667 4.230117 3.828836 16 H 4.160604 2.891816 3.301788 4.823385 5.446310 17 H 4.216425 3.286057 3.592991 4.759576 4.852020 18 H 4.764140 4.592314 5.389491 6.255583 5.760864 19 H 2.790037 3.053050 3.864690 4.296555 3.491688 20 H 2.141526 3.262986 3.727730 2.996814 2.162998 21 H 3.007672 3.059877 2.806821 2.167066 1.107415 22 H 4.026432 3.401269 2.172712 1.106121 2.173428 23 H 3.372182 2.102360 1.114045 2.180516 2.973321 24 H 3.357561 4.015067 5.190016 5.692364 4.834686 25 H 4.484779 4.402215 5.525467 6.563097 6.207837 26 H 5.233847 4.401558 4.987827 6.303846 6.419811 27 H 4.125939 3.403443 4.396906 5.781187 6.060328 28 H 3.454238 2.145296 1.107456 2.189142 3.498187 29 H 2.267424 2.966454 4.429822 5.127474 4.718335 30 H 1.115157 2.190750 3.325510 3.538679 3.323824 6 7 8 9 10 6 C 0.000000 7 H 2.864242 0.000000 8 H 2.170227 2.502093 0.000000 9 H 1.104496 3.902008 2.587009 0.000000 10 C 3.461892 4.253681 5.028390 3.977484 0.000000 11 C 4.874399 5.406064 6.281150 5.315232 1.467518 12 C 5.185442 6.083276 6.431113 5.370662 2.380860 13 C 4.866970 6.470280 6.346781 4.754747 2.757591 14 C 3.493775 5.541422 5.149358 3.265059 2.445606 15 C 2.863865 4.666570 4.815400 3.032019 1.534192 16 H 5.386343 5.334416 6.531005 5.972891 2.144136 17 H 4.996055 5.654719 5.891648 5.211767 2.699076 18 H 5.439863 7.122595 6.703566 5.174325 3.749462 19 H 3.086443 5.110299 4.382070 2.780586 2.848889 20 H 1.110452 2.853561 2.367249 1.767615 4.213777 21 H 2.170807 3.083949 1.771688 2.392940 3.977140 22 H 3.534894 1.771064 2.469089 4.331994 4.638409 23 H 3.724921 3.067898 3.915594 4.422380 2.845895 24 H 3.922553 6.318179 5.659457 3.425365 3.407555 25 H 5.546738 7.231341 7.222457 5.414900 3.222843 26 H 6.289592 7.081420 7.493458 6.453960 3.356506 27 H 5.550570 6.215104 7.156446 5.947246 2.139066 28 H 4.007989 2.412034 4.327551 4.980059 3.085031 29 H 3.533065 5.407581 5.632368 3.622944 2.263574 30 H 2.131608 3.443841 4.073683 2.819648 2.665283 11 12 13 14 15 11 C 0.000000 12 C 1.542631 0.000000 13 C 2.544623 1.541546 0.000000 14 C 3.064722 2.626230 1.553163 0.000000 15 C 2.676922 3.064130 2.576581 1.535168 0.000000 16 H 1.105972 2.199422 3.509258 4.050803 3.591563 17 H 2.174681 1.106833 2.180896 2.942772 3.466568 18 H 3.491953 2.165856 1.106887 2.169930 3.505572 19 H 3.574456 2.980332 2.183043 1.106582 2.169161 20 H 5.671779 6.158285 5.848227 4.445293 3.609789 21 H 5.031562 4.892290 4.829728 3.828479 3.862862 22 H 5.536926 5.844066 6.357183 5.633296 5.188968 23 H 3.335109 3.578216 4.401950 4.138070 3.836715 24 H 4.018836 3.544034 2.174554 1.104854 2.176915 25 H 2.844668 2.165081 1.106970 2.177085 2.923803 26 H 2.184921 1.104209 2.179875 3.560243 4.068702 27 H 1.107017 2.197772 2.885425 3.511681 3.025939 28 H 3.697238 4.560967 5.443779 5.071953 4.232395 29 H 3.184261 3.716594 3.076678 2.192312 1.096959 30 H 4.079208 4.923488 4.735653 3.578635 2.187734 16 17 18 19 20 16 H 0.000000 17 H 2.473438 0.000000 18 H 4.335445 2.466060 0.000000 19 H 4.389120 2.874994 2.426773 0.000000 20 H 6.135575 6.023659 6.477744 4.148025 0.000000 21 H 5.343900 4.265221 5.075989 2.918120 3.048812 22 H 5.365864 5.127769 6.786569 4.949977 3.931667 23 H 3.112699 2.874228 4.902136 3.685884 4.524573 24 H 5.060198 3.942045 2.524178 1.770808 4.764024 25 H 3.870061 3.079776 1.771273 3.076452 6.433918 26 H 2.580828 1.771658 2.510503 3.958882 7.258001 27 H 1.773178 3.096950 3.885759 4.261393 6.255650 28 H 3.257988 4.175196 6.178809 4.870443 4.444263 29 H 4.146105 4.332101 4.040252 3.050154 4.051443 30 H 4.618939 5.122788 5.636343 3.807120 2.186255 21 22 23 24 25 21 H 0.000000 22 H 2.493677 0.000000 23 H 2.803716 2.399780 0.000000 24 H 4.480571 6.498117 5.192242 0.000000 25 H 5.804596 7.293165 5.312612 2.421950 0.000000 26 H 5.916955 6.767384 4.425420 4.340745 2.454640 27 H 5.986783 6.532011 4.403273 4.270492 2.744456 28 H 3.862250 2.619956 1.770038 6.084701 6.147106 29 H 4.857927 6.142544 4.850699 2.395880 3.030239 30 H 3.967801 4.644065 4.185517 4.027719 5.071751 26 27 28 29 30 26 H 0.000000 27 H 2.495022 0.000000 28 H 5.368856 4.540061 0.000000 29 H 4.580947 3.152902 5.021330 0.000000 30 H 5.946343 4.411290 3.822576 2.349692 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6858970 0.7141722 0.6129045 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4119525058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000050 -0.000344 0.000005 Rot= 1.000000 0.000107 0.000032 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.247459605550E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=6.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.55D-04 Max=2.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.26D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.41D-06 Max=1.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.98D-08 Max=2.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=3.11D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014913 0.002675199 -0.000704941 2 6 0.000451753 0.003205228 -0.000550317 3 6 0.003420078 0.002510868 -0.003425866 4 6 0.001240294 -0.002353567 -0.002094729 5 6 -0.003425311 -0.000903285 0.001198670 6 6 -0.005387125 -0.001695001 0.003445464 7 1 0.000088130 -0.000572706 -0.000181099 8 1 -0.000398054 -0.000246439 0.000259645 9 1 -0.001072169 0.000236957 0.000521153 10 6 0.000336355 0.002349783 0.001143539 11 6 -0.001580226 -0.000469983 0.001151630 12 6 -0.000866768 -0.002912021 0.000801451 13 6 0.001053295 -0.003351655 -0.001730969 14 6 0.003785540 0.000317299 0.000712841 15 6 0.001238982 0.002158274 0.000016139 16 1 -0.000380657 0.000004235 0.000137767 17 1 -0.000092737 -0.000277825 0.000100500 18 1 -0.000167375 -0.000468222 -0.000284295 19 1 0.000261106 0.000338931 0.000045155 20 1 -0.000472747 -0.000813190 0.000643250 21 1 -0.000358779 0.000269640 0.000041916 22 1 0.000316141 -0.000220554 -0.000303042 23 1 0.000415467 0.000608970 -0.000398191 24 1 0.000661510 -0.000044090 0.000161311 25 1 0.000345714 -0.000316139 -0.000423935 26 1 -0.000112297 -0.000363565 0.000145347 27 1 -0.000069286 -0.000185295 0.000074356 28 1 0.000596109 -0.000006292 -0.000507312 29 1 0.000008266 0.000227459 0.000018020 30 1 0.000179704 0.000296984 -0.000013458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387125 RMS 0.001421779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003102338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 5.88495 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849434 -0.862735 -0.886816 2 6 0 0.520696 0.605786 -0.633339 3 6 0 1.370804 1.632198 -0.012457 4 6 0 2.743341 1.045706 0.353901 5 6 0 2.640304 -0.388691 0.899529 6 6 0 2.018619 -1.409293 -0.077913 7 1 0 3.397312 1.057631 -0.538773 8 1 0 3.650741 -0.738592 1.185352 9 1 0 1.725955 -2.319563 0.475231 10 6 0 -0.802579 0.450767 -0.814108 11 6 0 -2.008378 1.270513 -0.647782 12 6 0 -2.551302 0.880817 0.742659 13 6 0 -2.678867 -0.649220 0.881359 14 6 0 -1.395747 -1.470177 0.579795 15 6 0 -0.736785 -1.080994 -0.750932 16 1 0 -1.787206 2.352674 -0.702522 17 1 0 -1.870507 1.272280 1.522628 18 1 0 -3.005979 -0.885039 1.912080 19 1 0 -0.670781 -1.328499 1.403707 20 1 0 2.806954 -1.728095 -0.791768 21 1 0 2.041091 -0.376108 1.830781 22 1 0 3.232386 1.692032 1.106603 23 1 0 0.859800 1.995656 0.908163 24 1 0 -1.655814 -2.543902 0.574171 25 1 0 -3.488484 -0.997457 0.211508 26 1 0 -3.532745 1.356332 0.915395 27 1 0 -2.754942 1.061759 -1.438147 28 1 0 1.485526 2.522048 -0.661635 29 1 0 -1.157748 -1.644952 -1.592415 30 1 0 1.087106 -1.042043 -1.961229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526064 0.000000 3 C 2.694628 1.470272 0.000000 4 C 2.961150 2.471502 1.536895 0.000000 5 C 2.573511 2.798465 2.554866 1.538123 0.000000 6 C 1.523169 2.571539 3.110404 2.595902 1.543863 7 H 3.209458 2.913422 2.171144 1.106656 2.175689 8 H 3.486633 3.861628 3.500500 2.167581 1.106847 9 H 2.178488 3.352498 3.997548 3.517788 2.178148 10 C 2.111805 1.344531 2.600388 3.780442 3.936328 11 C 3.574210 2.615011 3.457358 4.861351 5.172752 12 C 4.154536 3.377304 4.064196 5.311456 5.346870 13 C 3.952334 3.755869 4.733245 5.705377 5.325578 14 C 2.749687 3.074748 4.198726 4.848995 4.190650 15 C 1.606920 2.107205 3.514070 4.225492 3.822046 16 H 4.162294 2.895309 3.311843 4.832189 5.448348 17 H 4.214474 3.287896 3.604459 4.764961 4.847111 18 H 4.764297 4.597733 5.403384 6.261819 5.757788 19 H 2.788277 3.051333 3.865142 4.288960 3.478608 20 H 2.142374 3.270944 3.736498 3.001762 2.163853 21 H 3.007023 3.057385 2.807152 2.166999 1.107449 22 H 4.022314 3.400087 2.172870 1.106103 2.173212 23 H 3.375271 2.103083 1.113898 2.181132 2.975799 24 H 3.352175 4.014450 5.190796 5.682110 4.817408 25 H 4.476829 4.399736 5.529731 6.559758 6.197258 26 H 5.232181 4.403667 4.998181 6.308805 6.414974 27 H 4.123005 3.403738 4.402247 5.782976 6.056171 28 H 3.451387 2.145637 1.107442 2.189291 3.499021 29 H 2.266830 2.966955 4.430526 5.123113 4.713086 30 H 1.114900 2.190765 3.321108 3.530104 3.320125 6 7 8 9 10 6 C 0.000000 7 H 2.863372 0.000000 8 H 2.170138 2.502649 0.000000 9 H 1.104632 3.902189 2.590086 0.000000 10 C 3.458462 4.252432 5.024387 3.966183 0.000000 11 C 4.870607 5.410978 6.278735 5.300476 1.467515 12 C 5.177075 6.087638 6.425247 5.348727 2.380441 13 C 4.854306 6.469163 6.337534 4.728366 2.757723 14 C 3.477669 5.533031 5.135072 3.236884 2.446393 15 C 2.855343 4.659344 4.807995 3.017054 1.534474 16 H 5.387656 5.346324 6.533855 5.963154 2.144573 17 H 4.987771 5.660862 5.885706 5.189693 2.697348 18 H 5.429686 7.126204 6.697873 5.149136 3.751193 19 H 3.071578 5.100611 4.367061 2.754745 2.846377 20 H 1.110268 2.858811 2.366452 1.767393 4.216238 21 H 2.170504 3.083785 1.771707 2.390366 3.970594 22 H 3.534759 1.771137 2.467621 4.331381 4.637975 23 H 3.729461 3.067976 3.916924 4.422530 2.848930 24 H 3.900514 6.304266 5.638459 3.390646 3.409307 25 H 5.530059 7.224991 7.209987 5.385897 3.219212 26 H 6.281161 7.087279 7.487594 6.431165 3.356343 27 H 5.544656 6.217646 7.152397 5.930666 2.138798 28 H 4.010032 2.411335 4.327966 4.979104 3.090126 29 H 3.526834 5.400250 5.626638 3.611926 2.263614 30 H 2.132948 3.430607 4.070046 2.824273 2.667448 11 12 13 14 15 11 C 0.000000 12 C 1.542710 0.000000 13 C 2.544248 1.541597 0.000000 14 C 3.064905 2.624691 1.552839 0.000000 15 C 2.675290 3.061370 2.573419 1.535099 0.000000 16 H 1.105887 2.199717 3.509288 4.051144 3.591073 17 H 2.174785 1.106832 2.181017 2.938606 3.462990 18 H 3.492063 2.166223 1.106797 2.170303 3.504179 19 H 3.571084 2.975638 2.183273 1.106562 2.169813 20 H 5.674487 6.154006 5.835885 4.428363 3.602567 21 H 5.025220 4.884050 4.822240 3.817566 3.857292 22 H 5.542666 5.851629 6.362005 5.629983 5.185984 23 H 3.342640 3.592475 4.417947 4.148171 3.842845 24 H 4.020850 3.543866 2.175046 1.104786 2.177295 25 H 2.841264 2.165258 1.106999 2.176843 2.916353 26 H 2.185082 1.104167 2.180023 3.559289 4.066275 27 H 1.107074 2.197755 2.883287 3.511439 3.022683 28 H 3.711320 4.578390 5.457100 5.077475 4.234212 29 H 3.180541 3.711344 3.069991 2.192188 1.096975 30 H 4.081064 4.924065 4.734677 3.578360 2.189272 16 17 18 19 20 16 H 0.000000 17 H 2.474971 0.000000 18 H 4.336397 2.468805 0.000000 19 H 4.385618 2.866625 2.430689 0.000000 20 H 6.145482 6.019744 6.466198 4.132121 0.000000 21 H 5.340387 4.255906 5.073317 2.905803 3.048307 22 H 5.376401 5.137001 6.797594 4.944349 3.934727 23 H 3.119040 2.890574 4.924480 3.693001 4.532934 24 H 5.061983 3.938136 2.522850 1.770770 4.737892 25 H 3.866933 3.080355 1.771268 3.077398 6.416613 26 H 2.580167 1.771676 2.508905 3.954442 7.253956 27 H 1.773167 3.097214 3.882920 4.258310 6.255859 28 H 3.277367 4.194744 6.197247 4.872578 4.452732 29 H 4.143567 4.326865 4.034217 3.051890 4.045592 30 H 4.622783 5.122580 5.637421 3.807232 2.190018 21 22 23 24 25 21 H 0.000000 22 H 2.494157 0.000000 23 H 2.805697 2.400152 0.000000 24 H 4.466040 6.490079 5.200717 0.000000 25 H 5.795198 7.294151 5.324625 2.425221 0.000000 26 H 5.908209 6.776154 4.438834 4.341789 2.457180 27 H 5.979572 6.536138 4.409501 4.272973 2.738579 28 H 3.862654 2.620518 1.769996 6.087618 6.155491 29 H 4.853948 6.139499 4.855659 2.397974 3.017568 30 H 3.966471 4.635621 4.184817 4.025847 5.065451 26 27 28 29 30 26 H 0.000000 27 H 2.496179 0.000000 28 H 5.387853 4.551591 0.000000 29 H 4.575743 3.146603 5.021667 0.000000 30 H 5.947284 4.411455 3.814503 2.353486 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6860943 0.7150450 0.6133647 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4930652816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000043 -0.000334 0.000011 Rot= 1.000000 0.000109 0.000030 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.239314587080E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=6.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.55D-04 Max=2.81D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.24D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.97D-08 Max=2.21D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=3.09D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018969 0.002454048 -0.000662790 2 6 0.000460824 0.002954723 -0.000556135 3 6 0.003368308 0.002266798 -0.003405847 4 6 0.001272541 -0.002272602 -0.002046664 5 6 -0.003257937 -0.000757690 0.001290843 6 6 -0.005118232 -0.001491886 0.003394587 7 1 0.000087718 -0.000562020 -0.000174992 8 1 -0.000384544 -0.000227897 0.000269860 9 1 -0.001007166 0.000239472 0.000496773 10 6 0.000327038 0.002312419 0.001073537 11 6 -0.001481310 -0.000382046 0.001238689 12 6 -0.000937752 -0.002883092 0.000805297 13 6 0.000958921 -0.003289822 -0.001600962 14 6 0.003583574 0.000379650 0.000552702 15 6 0.001055802 0.002136267 -0.000140472 16 1 -0.000358323 0.000008749 0.000161705 17 1 -0.000106343 -0.000273630 0.000106803 18 1 -0.000144499 -0.000456804 -0.000262929 19 1 0.000249689 0.000342782 0.000024934 20 1 -0.000455088 -0.000749833 0.000624920 21 1 -0.000345121 0.000275944 0.000045379 22 1 0.000309918 -0.000204344 -0.000303565 23 1 0.000410992 0.000579067 -0.000397572 24 1 0.000643964 -0.000034780 0.000150593 25 1 0.000318714 -0.000313309 -0.000385354 26 1 -0.000119451 -0.000360024 0.000134618 27 1 -0.000060717 -0.000155872 0.000075809 28 1 0.000575391 -0.000028376 -0.000504300 29 1 -0.000004629 0.000231558 0.000001255 30 1 0.000176688 0.000262552 -0.000006720 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118232 RMS 0.001365592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003145359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.06332 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849360 -0.858496 -0.887970 2 6 0 0.521523 0.610865 -0.634353 3 6 0 1.376796 1.636049 -0.018546 4 6 0 2.745644 1.041705 0.350277 5 6 0 2.634600 -0.389925 0.901906 6 6 0 2.009654 -1.411741 -0.071863 7 1 0 3.399377 1.045765 -0.542662 8 1 0 3.642798 -0.743344 1.191221 9 1 0 1.704855 -2.315218 0.486095 10 6 0 -0.801991 0.454866 -0.812239 11 6 0 -2.010943 1.269899 -0.645487 12 6 0 -2.553039 0.875685 0.744106 13 6 0 -2.677219 -0.655046 0.878590 14 6 0 -1.389499 -1.469451 0.580644 15 6 0 -0.735021 -1.077190 -0.751298 16 1 0 -1.794588 2.353020 -0.698837 17 1 0 -1.872914 1.266508 1.524987 18 1 0 -3.008919 -0.894693 1.906870 19 1 0 -0.665431 -1.321182 1.404185 20 1 0 2.798158 -1.743734 -0.779215 21 1 0 2.033717 -0.370175 1.831988 22 1 0 3.238987 1.687937 1.100217 23 1 0 0.868333 2.007838 0.899976 24 1 0 -1.642351 -2.544830 0.577251 25 1 0 -3.482122 -1.004180 0.203512 26 1 0 -3.535411 1.348706 0.918158 27 1 0 -2.756181 1.058721 -1.436543 28 1 0 1.497650 2.521531 -0.672552 29 1 0 -1.157955 -1.639995 -1.592565 30 1 0 1.090827 -1.036773 -1.961421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526703 0.000000 3 C 2.693853 1.470277 0.000000 4 C 2.956334 2.470189 1.537212 0.000000 5 C 2.571051 2.797637 2.556145 1.538242 0.000000 6 C 1.522627 2.573299 3.113258 2.596012 1.543662 7 H 3.201256 2.911974 2.171167 1.106672 2.175515 8 H 3.484192 3.861213 3.501401 2.167595 1.106829 9 H 2.177605 3.349274 3.996848 3.517188 2.178090 10 C 2.111306 1.344496 2.602356 3.779092 3.932191 11 C 3.573541 2.616837 3.464665 4.865053 5.170157 12 C 4.152996 3.379824 4.074726 5.315892 5.342123 13 C 3.949542 3.758122 4.742258 5.706621 5.318483 14 C 2.746376 3.075051 4.201850 4.843385 4.178751 15 C 1.605232 2.107632 3.515447 4.221163 3.815727 16 H 4.164141 2.898902 3.321825 4.840857 5.450123 17 H 4.212930 3.290281 3.616583 4.770908 4.842488 18 H 4.764321 4.603101 5.417229 6.267983 5.754481 19 H 2.786153 3.049148 3.865239 4.281284 3.465506 20 H 2.143196 3.278444 3.744572 3.006190 2.164652 21 H 3.006548 3.054834 2.807304 2.166959 1.107476 22 H 4.018399 3.399034 2.173034 1.106080 2.173044 23 H 3.378311 2.103800 1.113752 2.181715 2.978082 24 H 3.346523 4.013570 5.191336 5.671794 4.800138 25 H 4.469261 4.397677 5.534366 6.556848 6.187031 26 H 5.230684 4.406065 5.008967 6.314142 6.410315 27 H 4.120264 3.404031 4.407440 5.784730 6.052062 28 H 3.448372 2.145910 1.107434 2.189419 3.499736 29 H 2.266387 2.967354 4.431136 5.119008 4.708348 30 H 1.114624 2.190874 3.316703 3.521709 3.316669 6 7 8 9 10 6 C 0.000000 7 H 2.862223 0.000000 8 H 2.170091 2.503300 0.000000 9 H 1.104757 3.902044 2.592993 0.000000 10 C 3.455101 4.251274 5.020529 3.955163 0.000000 11 C 4.866769 5.415938 6.276260 5.285896 1.467532 12 C 5.168781 6.092287 6.419468 5.327109 2.380224 13 C 4.841769 6.468210 6.328361 4.702425 2.758131 14 C 3.461696 5.524623 5.120942 3.209251 2.447097 15 C 2.847244 4.652282 4.801056 3.002807 1.534730 16 H 5.388764 5.358226 6.536433 5.953370 2.145017 17 H 4.979687 5.667536 5.879965 5.168026 2.695972 18 H 5.419298 7.129645 6.691816 5.124076 3.753051 19 H 3.056632 5.090709 4.352022 2.729333 2.843507 20 H 1.110092 2.863342 2.365759 1.767176 4.218531 21 H 2.170274 3.083646 1.771716 2.388047 3.964073 22 H 3.534549 1.771203 2.466266 4.330814 4.637613 23 H 3.733712 3.068057 3.918097 4.422655 2.851909 24 H 3.878451 6.290119 5.617394 3.356311 3.411021 25 H 5.513759 7.219009 7.197784 5.357556 3.216157 26 H 6.272795 7.093451 7.481839 6.408697 3.356308 27 H 5.538837 6.220136 7.148393 5.914461 2.138517 28 H 4.011683 2.410669 4.328362 4.977904 3.094991 29 H 3.521134 5.393041 5.621449 3.601727 2.263640 30 H 2.134308 3.417491 4.066670 2.828742 2.669901 11 12 13 14 15 11 C 0.000000 12 C 1.542803 0.000000 13 C 2.544041 1.541637 0.000000 14 C 3.064902 2.623015 1.552498 0.000000 15 C 2.673575 3.058618 2.570384 1.535018 0.000000 16 H 1.105806 2.199966 3.509384 4.051229 3.590512 17 H 2.174861 1.106836 2.181079 2.934441 3.459653 18 H 3.492268 2.166583 1.106713 2.170654 3.502823 19 H 3.567248 2.970689 2.183410 1.106561 2.170364 20 H 5.676911 6.149567 5.823514 4.411453 3.595611 21 H 5.018666 4.875858 4.814877 3.806925 3.852162 22 H 5.548334 5.859534 6.367117 5.626894 5.183318 23 H 3.350111 3.607195 4.434225 4.158283 3.849007 24 H 4.022823 3.543603 2.175556 1.104711 2.177672 25 H 2.838416 2.165487 1.107020 2.176643 2.909219 26 H 2.185222 1.104127 2.180156 3.558210 4.063771 27 H 1.107134 2.197727 2.881506 3.511199 3.019398 28 H 3.725258 4.596065 5.470486 5.082723 4.235779 29 H 3.176796 3.706068 3.063478 2.192154 1.096975 30 H 4.083307 4.924951 4.733873 3.577894 2.190834 16 17 18 19 20 16 H 0.000000 17 H 2.476295 0.000000 18 H 4.337274 2.471261 0.000000 19 H 4.381490 2.858102 2.434444 0.000000 20 H 6.154931 6.015798 6.454306 4.116095 0.000000 21 H 5.336365 4.246734 5.070395 2.893585 3.047854 22 H 5.386633 5.146802 6.808597 4.938793 3.937380 23 H 3.125140 2.907688 4.946878 3.699870 4.540727 24 H 5.063646 3.934166 2.521576 1.770737 4.711674 25 H 3.864298 3.080888 1.771252 3.078287 6.399579 26 H 2.579492 1.771692 2.507505 3.949849 7.249714 27 H 1.773156 3.097418 3.880479 4.254987 6.255919 28 H 3.296653 4.214851 6.215558 4.874239 4.460402 29 H 4.141042 4.321812 4.028348 3.053643 4.040190 30 H 4.627142 5.122881 5.638420 3.806920 2.193714 21 22 23 24 25 21 H 0.000000 22 H 2.494792 0.000000 23 H 2.807440 2.400507 0.000000 24 H 4.451625 6.482073 5.209077 0.000000 25 H 5.786050 7.295538 5.337020 2.428588 0.000000 26 H 5.899561 6.785329 4.452836 4.342755 2.459600 27 H 5.972284 6.540116 4.415569 4.275695 2.733557 28 H 3.862908 2.621039 1.769961 6.090126 6.164111 29 H 4.850442 6.136718 4.860586 2.400306 3.005313 30 H 3.965268 4.627339 4.184107 4.023600 5.059631 26 27 28 29 30 26 H 0.000000 27 H 2.497180 0.000000 28 H 5.407179 4.562738 0.000000 29 H 4.570379 3.140341 5.021650 0.000000 30 H 5.948493 4.412037 3.806339 2.357320 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6863650 0.7158578 0.6137968 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5714080203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000037 -0.000325 0.000015 Rot= 1.000000 0.000109 0.000029 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.231489079039E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=6.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.80D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.22D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.39D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.96D-08 Max=2.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.22D-09 Max=3.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024538 0.002253440 -0.000616267 2 6 0.000469950 0.002732869 -0.000568152 3 6 0.003312252 0.002050073 -0.003381231 4 6 0.001295277 -0.002192139 -0.001998479 5 6 -0.003107325 -0.000622931 0.001359476 6 6 -0.004866349 -0.001305689 0.003332578 7 1 0.000087164 -0.000550187 -0.000168398 8 1 -0.000372255 -0.000210376 0.000277461 9 1 -0.000945853 0.000240050 0.000472925 10 6 0.000320290 0.002263547 0.001014116 11 6 -0.001378539 -0.000300720 0.001319172 12 6 -0.001000759 -0.002841623 0.000806012 13 6 0.000875217 -0.003218475 -0.001487590 14 6 0.003381528 0.000415045 0.000408707 15 6 0.000906546 0.002099664 -0.000259812 16 1 -0.000335084 0.000012635 0.000183394 17 1 -0.000119881 -0.000267954 0.000112929 18 1 -0.000124295 -0.000444830 -0.000243834 19 1 0.000236415 0.000339149 0.000008642 20 1 -0.000437800 -0.000690557 0.000605455 21 1 -0.000332546 0.000280963 0.000047184 22 1 0.000303122 -0.000190068 -0.000302479 23 1 0.000405669 0.000550200 -0.000396039 24 1 0.000622108 -0.000027135 0.000137234 25 1 0.000294022 -0.000308572 -0.000351375 26 1 -0.000126333 -0.000355967 0.000123122 27 1 -0.000052181 -0.000127811 0.000077123 28 1 0.000555217 -0.000046896 -0.000499228 29 1 -0.000013766 0.000232977 -0.000012257 30 1 0.000172729 0.000231319 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866349 RMS 0.001313119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 25 Maximum DWI gradient std dev = 0.003177943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.24169 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849273 -0.854443 -0.889083 2 6 0 0.522399 0.615758 -0.635434 3 6 0 1.382921 1.639674 -0.024830 4 6 0 2.748073 1.037692 0.346597 5 6 0 2.628935 -0.390969 0.904487 6 6 0 2.000787 -1.413959 -0.065696 7 1 0 3.401520 1.033693 -0.546571 8 1 0 3.634805 -0.747913 1.197474 9 1 0 1.684228 -2.310659 0.496856 10 6 0 -0.801390 0.459030 -0.810395 11 6 0 -2.013418 1.269406 -0.642957 12 6 0 -2.554956 0.870434 0.745611 13 6 0 -2.675655 -0.660967 0.875908 14 6 0 -1.383376 -1.468650 0.581274 15 6 0 -0.733440 -1.073312 -0.751871 16 1 0 -1.801746 2.353461 -0.694547 17 1 0 -1.875712 1.260643 1.527576 18 1 0 -3.011555 -0.904462 1.901835 19 1 0 -0.660171 -1.313716 1.404364 20 1 0 2.789357 -1.758734 -0.766566 21 1 0 2.026305 -0.363905 1.833279 22 1 0 3.245699 1.683980 1.093616 23 1 0 0.877078 2.019893 0.891511 24 1 0 -1.628871 -2.545657 0.580138 25 1 0 -3.476015 -1.011046 0.195914 26 1 0 -3.538331 1.340870 0.920774 27 1 0 -2.757277 1.056168 -1.434845 28 1 0 1.509826 2.520623 -0.683788 29 1 0 -1.158342 -1.634831 -1.592992 30 1 0 1.094603 -1.031950 -1.961485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527309 0.000000 3 C 2.693016 1.470286 0.000000 4 C 2.951697 2.469015 1.537524 0.000000 5 C 2.568832 2.796846 2.557282 1.538345 0.000000 6 C 1.522172 2.574875 3.115783 2.595961 1.543481 7 H 3.193170 2.910654 2.171214 1.106688 2.175343 8 H 3.481990 3.860857 3.502225 2.167641 1.106808 9 H 2.176819 3.346019 3.996007 3.516504 2.178037 10 C 2.110946 1.344468 2.604275 3.777852 3.928161 11 C 3.572998 2.618718 3.471930 4.868748 5.167482 12 C 4.151650 3.382641 4.085607 5.320648 5.337518 13 C 3.946865 3.760549 4.751455 5.708103 5.311534 14 C 2.742977 3.075242 4.204931 4.837943 4.167074 15 C 1.603656 2.107996 3.516798 4.217097 3.809814 16 H 4.166100 2.902543 3.331684 4.849338 5.451581 17 H 4.211813 3.293239 3.629369 4.777427 4.838172 18 H 4.764212 4.608430 5.431030 6.274076 5.750956 19 H 2.783748 3.046657 3.865144 4.273654 3.452471 20 H 2.143987 3.285500 3.751988 3.010122 2.165395 21 H 3.006207 3.052215 2.807283 2.166944 1.107497 22 H 4.014666 3.398098 2.173206 1.106055 2.172920 23 H 3.381286 2.104508 1.113608 2.182263 2.980172 24 H 3.340661 4.012496 5.191712 5.661499 4.782969 25 H 4.462046 4.396015 5.539342 6.554334 6.177134 26 H 5.229345 4.408752 5.020176 6.319847 6.405833 27 H 4.117705 3.404305 4.412467 5.786429 6.047972 28 H 3.445220 2.146127 1.107430 2.189528 3.500341 29 H 2.266057 2.967652 4.431652 5.115121 4.704048 30 H 1.114335 2.191065 3.312300 3.513491 3.313431 6 7 8 9 10 6 C 0.000000 7 H 2.860821 0.000000 8 H 2.170076 2.504043 0.000000 9 H 1.104873 3.901605 2.595726 0.000000 10 C 3.451792 4.250212 5.016780 3.944412 0.000000 11 C 4.862872 5.420923 6.273690 5.271492 1.467568 12 C 5.160568 6.097212 6.413764 5.305837 2.380210 13 C 4.829361 6.467409 6.319246 4.676937 2.758782 14 C 3.445885 5.516248 5.106986 3.182185 2.447734 15 C 2.839520 4.645376 4.794517 2.989225 1.534965 16 H 5.389635 5.370072 6.538681 5.943523 2.145460 17 H 4.971846 5.674749 5.874441 5.146820 2.694969 18 H 5.408728 7.132928 6.685411 5.099189 3.755014 19 H 3.041681 5.080729 4.337021 2.704380 2.840375 20 H 1.109924 2.867192 2.365162 1.766966 4.220648 21 H 2.170108 3.083534 1.771717 2.385978 3.957537 22 H 3.534266 1.771261 2.465014 4.330295 4.637315 23 H 3.737688 3.068139 3.919110 4.422774 2.854826 24 H 3.856457 6.275831 5.596362 3.322466 3.412690 25 H 5.497830 7.213372 7.185828 5.329884 3.213627 26 H 6.264506 7.099929 7.476192 6.386587 3.356401 27 H 5.533107 6.222566 7.144405 5.898641 2.138225 28 H 4.012981 2.410041 4.328742 4.976507 3.099663 29 H 3.515895 5.385941 5.616724 3.592271 2.263654 30 H 2.135677 3.404516 4.063536 2.833054 2.672606 11 12 13 14 15 11 C 0.000000 12 C 1.542907 0.000000 13 C 2.543983 1.541666 0.000000 14 C 3.064743 2.621244 1.552142 0.000000 15 C 2.671804 3.055899 2.567468 1.534922 0.000000 16 H 1.105731 2.200169 3.509533 4.051084 3.589894 17 H 2.174914 1.106844 2.181093 2.930345 3.456589 18 H 3.492556 2.166932 1.106637 2.170980 3.501496 19 H 3.563050 2.965582 2.183466 1.106575 2.170832 20 H 5.679046 6.144989 5.811125 4.394602 3.588889 21 H 5.011867 4.867706 4.807623 3.796565 3.847396 22 H 5.553906 5.867756 6.372488 5.624047 5.180930 23 H 3.357498 3.622348 4.450750 4.168433 3.855178 24 H 4.024742 3.543260 2.176073 1.104632 2.178037 25 H 2.836081 2.165753 1.107033 2.176474 2.902394 26 H 2.185342 1.104092 2.180270 3.557034 4.061210 27 H 1.107196 2.197685 2.880069 3.510990 3.016133 28 H 3.739045 4.613974 5.483924 5.087760 4.237127 29 H 3.173061 3.700803 3.057142 2.192188 1.096964 30 H 4.085896 4.926125 4.733210 3.577249 2.192400 16 17 18 19 20 16 H 0.000000 17 H 2.477408 0.000000 18 H 4.338075 2.473437 0.000000 19 H 4.376849 2.849570 2.438026 0.000000 20 H 6.163892 6.011871 6.442106 4.100027 0.000000 21 H 5.331787 4.237729 5.067241 2.881538 3.047456 22 H 5.396520 5.157168 6.819565 4.933413 3.939645 23 H 3.130966 2.925559 4.969313 3.706630 4.547973 24 H 5.065181 3.930202 2.520361 1.770708 4.685467 25 H 3.862124 3.081374 1.771229 3.079113 6.382813 26 H 2.578822 1.771707 2.506291 3.945186 7.245295 27 H 1.773146 3.097564 3.878423 4.251507 6.255832 28 H 3.315806 4.235510 6.233742 4.875594 4.467320 29 H 4.138555 4.316982 4.022643 3.055394 4.035179 30 H 4.631952 5.123699 5.639329 3.806253 2.197325 21 22 23 24 25 21 H 0.000000 22 H 2.495568 0.000000 23 H 2.808940 2.400843 0.000000 24 H 4.437422 6.474173 5.217373 0.000000 25 H 5.777134 7.297292 5.349754 2.431995 0.000000 26 H 5.891018 6.794899 4.467411 4.343635 2.461873 27 H 5.964889 6.543927 4.421452 4.278622 2.729347 28 H 3.863014 2.621524 1.769934 6.092300 6.172939 29 H 4.847325 6.134162 4.865460 2.402810 2.993476 30 H 3.964162 4.619213 4.183377 4.021003 5.054241 26 27 28 29 30 26 H 0.000000 27 H 2.498007 0.000000 28 H 5.426815 4.573498 0.000000 29 H 4.564883 3.134179 5.021312 0.000000 30 H 5.949938 4.413000 3.798117 2.361147 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6866995 0.7166153 0.6142006 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6469431996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000033 -0.000316 0.000019 Rot= 1.000000 0.000109 0.000028 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223966802444E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.19D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.38D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.96D-08 Max=2.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=3.05D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029214 0.002071630 -0.000568670 2 6 0.000478936 0.002534633 -0.000582712 3 6 0.003251670 0.001857804 -0.003352471 4 6 0.001308603 -0.002112183 -0.001950159 5 6 -0.002970150 -0.000498011 0.001408139 6 6 -0.004627035 -0.001135804 0.003260687 7 1 0.000086318 -0.000537426 -0.000161484 8 1 -0.000360940 -0.000193600 0.000283015 9 1 -0.000888086 0.000239161 0.000449741 10 6 0.000315912 0.002205404 0.000965824 11 6 -0.001273254 -0.000225184 0.001391928 12 6 -0.001054634 -0.002790229 0.000803214 13 6 0.000798988 -0.003139697 -0.001388213 14 6 0.003179508 0.000427463 0.000280314 15 6 0.000783331 0.002052194 -0.000348178 16 1 -0.000311343 0.000015995 0.000202818 17 1 -0.000132801 -0.000261331 0.000118624 18 1 -0.000106750 -0.000432343 -0.000226770 19 1 0.000221821 0.000329619 -0.000004261 20 1 -0.000420673 -0.000635470 0.000585347 21 1 -0.000321000 0.000284774 0.000047491 22 1 0.000295787 -0.000177392 -0.000300089 23 1 0.000399572 0.000522722 -0.000393845 24 1 0.000596892 -0.000021126 0.000122140 25 1 0.000271307 -0.000302227 -0.000321436 26 1 -0.000132579 -0.000351273 0.000111229 27 1 -0.000043675 -0.000101206 0.000078201 28 1 0.000535555 -0.000062507 -0.000492724 29 1 -0.000020144 0.000232476 -0.000023079 30 1 0.000168075 0.000203134 0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627035 RMS 0.001263432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.003206844 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.42007 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849177 -0.850564 -0.890148 2 6 0 0.523327 0.620481 -0.636587 3 6 0 1.389170 1.643093 -0.031306 4 6 0 2.750615 1.033674 0.342864 5 6 0 2.623297 -0.391823 0.907248 6 6 0 1.992021 -1.415955 -0.059431 7 1 0 3.403735 1.021439 -0.550488 8 1 0 3.626751 -0.752291 1.204089 9 1 0 1.664072 -2.305910 0.507502 10 6 0 -0.800772 0.463242 -0.808560 11 6 0 -2.015786 1.269035 -0.640193 12 6 0 -2.557045 0.865079 0.747166 13 6 0 -2.674173 -0.666968 0.873299 14 6 0 -1.377400 -1.467812 0.581694 15 6 0 -0.732014 -1.069379 -0.752613 16 1 0 -1.808641 2.353991 -0.689662 17 1 0 -1.878907 1.254704 1.530396 18 1 0 -3.013918 -0.914328 1.896957 19 1 0 -0.655046 -1.306225 1.404287 20 1 0 2.780566 -1.773108 -0.753847 21 1 0 2.018842 -0.357308 1.834625 22 1 0 3.252506 1.680147 1.086820 23 1 0 0.886021 2.031823 0.882773 24 1 0 -1.615464 -2.546403 0.582780 25 1 0 -3.470154 -1.018021 0.188671 26 1 0 -3.541504 1.332837 0.923219 27 1 0 -2.758217 1.054110 -1.433055 28 1 0 1.522046 2.519352 -0.695320 29 1 0 -1.158868 -1.629489 -1.593661 30 1 0 1.098418 -1.027551 -1.961423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527888 0.000000 3 C 2.692123 1.470301 0.000000 4 C 2.947225 2.467968 1.537832 0.000000 5 C 2.566822 2.796079 2.558287 1.538434 0.000000 6 C 1.521792 2.576284 3.118011 2.595763 1.543316 7 H 3.185205 2.909455 2.171284 1.106703 2.175175 8 H 3.480001 3.860548 3.502975 2.167716 1.106785 9 H 2.176123 3.342753 3.995060 3.515750 2.177990 10 C 2.110704 1.344447 2.606151 3.776708 3.924205 11 C 3.572561 2.620636 3.479137 4.872410 5.164699 12 C 4.150491 3.385748 4.096821 5.325706 5.333045 13 C 3.944292 3.763148 4.760824 5.709805 5.304718 14 C 2.739518 3.075376 4.208018 4.832699 4.155636 15 C 1.602174 2.108309 3.518126 4.213266 3.804252 16 H 4.168137 2.906192 3.341378 4.857589 5.452677 17 H 4.211132 3.296784 3.642814 4.784513 4.834171 18 H 4.763982 4.613739 5.444795 6.280109 5.747236 19 H 2.781141 3.043998 3.865000 4.266178 3.439580 20 H 2.144745 3.292134 3.758787 3.013585 2.166084 21 H 3.005962 3.049512 2.807096 2.166951 1.107513 22 H 4.011096 3.397270 2.173384 1.106026 2.172834 23 H 3.384192 2.105204 1.113468 2.182777 2.982077 24 H 3.334643 4.011288 5.191995 5.651297 4.765982 25 H 4.455167 4.394728 5.544633 6.552191 6.167546 26 H 5.228156 4.411723 5.031792 6.325905 6.401521 27 H 4.115315 3.404545 4.417309 5.788051 6.043875 28 H 3.441954 2.146300 1.107430 2.189623 3.500845 29 H 2.265811 2.967850 4.432070 5.111421 4.700120 30 H 1.114036 2.191330 3.307904 3.505444 3.310390 6 7 8 9 10 6 C 0.000000 7 H 2.859189 0.000000 8 H 2.170087 2.504874 0.000000 9 H 1.104981 3.900900 2.598283 0.000000 10 C 3.448517 4.249243 5.013107 3.933914 0.000000 11 C 4.858907 5.425916 6.270994 5.257261 1.467620 12 C 5.152447 6.102397 6.408120 5.284925 2.380389 13 C 4.817087 6.466749 6.310178 4.651913 2.759648 14 C 3.430266 5.507945 5.093218 3.155703 2.448321 15 C 2.832134 4.638620 4.788326 2.976260 1.535182 16 H 5.390243 5.381815 6.540548 5.933600 2.145896 17 H 4.964278 5.682499 5.869138 5.126108 2.694347 18 H 5.398009 7.136067 6.678683 5.074512 3.757065 19 H 3.026792 5.070786 4.322118 2.679906 2.837066 20 H 1.109764 2.870398 2.364659 1.766760 4.222587 21 H 2.169999 3.083445 1.771710 2.384148 3.950944 22 H 3.533916 1.771311 2.463852 4.329825 4.637067 23 H 3.741411 3.068224 3.919966 4.422908 2.857678 24 H 3.834617 6.261481 5.575453 3.289203 3.414310 25 H 5.482268 7.208059 7.174103 5.302885 3.211575 26 H 6.256305 7.106696 7.470644 6.364850 3.356615 27 H 5.527461 6.224921 7.140408 5.883208 2.137922 28 H 4.013960 2.409455 4.329109 4.974948 3.104174 29 H 3.511062 5.378938 5.612400 3.583493 2.263656 30 H 2.137045 3.391693 4.060629 2.837210 2.675533 11 12 13 14 15 11 C 0.000000 12 C 1.543019 0.000000 13 C 2.544059 1.541686 0.000000 14 C 3.064454 2.619413 1.551775 0.000000 15 C 2.669998 3.053228 2.564664 1.534812 0.000000 16 H 1.105661 2.200328 3.509727 4.050740 3.589227 17 H 2.174948 1.106855 2.181066 2.926370 3.453818 18 H 3.492918 2.167266 1.106567 2.171280 3.500193 19 H 3.558578 2.960401 2.183454 1.106601 2.171230 20 H 5.680893 6.140290 5.798735 4.377848 3.582382 21 H 5.004792 4.859582 4.800461 3.786491 3.842923 22 H 5.559361 5.876273 6.378092 5.621461 5.178785 23 H 3.364781 3.637909 4.467498 4.178656 3.861344 24 H 4.026598 3.542853 2.176590 1.104551 2.178384 25 H 2.834224 2.166045 1.107041 2.176328 2.895871 26 H 2.185439 1.104061 2.180362 3.555787 4.058607 27 H 1.107260 2.197628 2.878966 3.510835 3.012923 28 H 3.752678 4.632102 5.497404 5.092645 4.238285 29 H 3.169361 3.695570 3.050981 2.192274 1.096945 30 H 4.088792 4.927567 4.732664 3.576443 2.193958 16 17 18 19 20 16 H 0.000000 17 H 2.478310 0.000000 18 H 4.338802 2.475342 0.000000 19 H 4.371795 2.841145 2.441431 0.000000 20 H 6.172349 6.008004 6.429643 4.083987 0.000000 21 H 5.326612 4.228900 5.063875 2.869723 3.047113 22 H 5.406030 5.168091 6.830497 4.928303 3.941542 23 H 3.136486 2.944173 4.991783 3.713412 4.554703 24 H 5.066586 3.926296 2.519208 1.770683 4.659360 25 H 3.860383 3.081813 1.771199 3.079874 6.366318 26 H 2.578169 1.771721 2.505247 3.940522 7.240719 27 H 1.773138 3.097654 3.876740 4.247944 6.255606 28 H 3.334795 4.256716 6.251802 4.876794 4.473535 29 H 4.136125 4.312396 4.017099 3.057128 4.030516 30 H 4.637154 5.125032 5.640144 3.805299 2.200845 21 22 23 24 25 21 H 0.000000 22 H 2.496470 0.000000 23 H 2.810205 2.401159 0.000000 24 H 4.423509 6.466445 5.225665 0.000000 25 H 5.768430 7.299380 5.362796 2.435396 0.000000 26 H 5.882576 6.804848 4.482543 4.344426 2.463977 27 H 5.957359 6.547555 4.427126 4.281726 2.725909 28 H 3.862978 2.621980 1.769912 6.094209 6.181951 29 H 4.844525 6.131793 4.870266 2.405433 2.982054 30 H 3.963128 4.611237 4.182622 4.018089 5.049242 26 27 28 29 30 26 H 0.000000 27 H 2.498650 0.000000 28 H 5.446745 4.583867 0.000000 29 H 4.559278 3.128165 5.020677 0.000000 30 H 5.951593 4.414308 3.789855 2.364935 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6870886 0.7173215 0.6145755 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7196065037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000030 -0.000309 0.000021 Rot= 1.000000 0.000109 0.000027 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.216734583584E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.28D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.17D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=1.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.13D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=2.95D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032049 0.001906441 -0.000521694 2 6 0.000487635 0.002355840 -0.000597068 3 6 0.003186694 0.001687194 -0.003319951 4 6 0.001313077 -0.002032592 -0.001901644 5 6 -0.002843851 -0.000381992 0.001439738 6 6 -0.004397462 -0.000981219 0.003180160 7 1 0.000085120 -0.000523891 -0.000154360 8 1 -0.000350395 -0.000177400 0.000286878 9 1 -0.000833583 0.000237103 0.000427258 10 6 0.000313727 0.002139942 0.000928328 11 6 -0.001166714 -0.000154950 0.001456485 12 6 -0.001098861 -0.002731004 0.000796954 13 6 0.000727787 -0.003055121 -0.001300934 14 6 0.002977987 0.000420929 0.000166404 15 6 0.000680610 0.001996582 -0.000410911 16 1 -0.000287446 0.000018893 0.000220021 17 1 -0.000144706 -0.000254188 0.000123724 18 1 -0.000091750 -0.000419414 -0.000211523 19 1 0.000206330 0.000315558 -0.000014271 20 1 -0.000403601 -0.000584392 0.000564875 21 1 -0.000310357 0.000287458 0.000046490 22 1 0.000287965 -0.000166036 -0.000296623 23 1 0.000392800 0.000496819 -0.000391185 24 1 0.000569134 -0.000016637 0.000105999 25 1 0.000250268 -0.000294541 -0.000295038 26 1 -0.000137932 -0.000345849 0.000099273 27 1 -0.000035231 -0.000076126 0.000079016 28 1 0.000516367 -0.000075756 -0.000485254 29 1 -0.000024457 0.000230582 -0.000031677 30 1 0.000162893 0.000177768 0.000010531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397462 RMS 0.001215883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 17 Maximum DWI gradient std dev = 0.003236718 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.59845 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849074 -0.846848 -0.891163 2 6 0 0.524309 0.625049 -0.637813 3 6 0 1.395536 1.646325 -0.037973 4 6 0 2.753260 1.029655 0.339078 5 6 0 2.617678 -0.392486 0.910168 6 6 0 1.983359 -1.417737 -0.053084 7 1 0 3.406015 1.009025 -0.554403 8 1 0 3.618629 -0.756468 1.211049 9 1 0 1.644384 -2.300988 0.518024 10 6 0 -0.800132 0.467485 -0.806718 11 6 0 -2.018034 1.268785 -0.637197 12 6 0 -2.559298 0.859635 0.748769 13 6 0 -2.672772 -0.673035 0.870750 14 6 0 -1.371589 -1.466970 0.581914 15 6 0 -0.730721 -1.065406 -0.753490 16 1 0 -1.815240 2.354608 -0.684193 17 1 0 -1.882499 1.248705 1.533447 18 1 0 -3.016042 -0.924274 1.892217 19 1 0 -0.650095 -1.298813 1.403995 20 1 0 2.771800 -1.786873 -0.741080 21 1 0 2.011316 -0.350394 1.835999 22 1 0 3.259395 1.676425 1.079849 23 1 0 0.895148 2.043636 0.873761 24 1 0 -1.602207 -2.547090 0.585134 25 1 0 -3.464534 -1.025072 0.181743 26 1 0 -3.544923 1.324621 0.925479 27 1 0 -2.758989 1.052554 -1.431175 28 1 0 1.534306 2.517743 -0.707135 29 1 0 -1.159499 -1.623992 -1.594542 30 1 0 1.102258 -1.023553 -1.961241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528443 0.000000 3 C 2.691182 1.470323 0.000000 4 C 2.942904 2.467032 1.538137 0.000000 5 C 2.564994 2.795320 2.559170 1.538510 0.000000 6 C 1.521477 2.577539 3.119974 2.595432 1.543164 7 H 3.177360 2.908372 2.171377 1.106717 2.175012 8 H 3.478203 3.860271 3.503657 2.167817 1.106759 9 H 2.175511 3.339494 3.994038 3.514942 2.177948 10 C 2.110564 1.344432 2.607985 3.775643 3.920289 11 C 3.572214 2.622576 3.486268 4.876018 5.161781 12 C 4.149513 3.389140 4.108352 5.331044 5.328689 13 C 3.941820 3.765914 4.770360 5.711712 5.298029 14 C 2.736028 3.075501 4.211157 4.827679 4.144455 15 C 1.600773 2.108582 3.519434 4.209646 3.798994 16 H 4.170219 2.909814 3.350873 4.865571 5.453372 17 H 4.210887 3.300915 3.656908 4.792157 4.830484 18 H 4.763646 4.619041 5.458538 6.286090 5.743345 19 H 2.778404 3.041291 3.864934 4.258949 3.426899 20 H 2.145471 3.298370 3.765011 3.016608 2.166724 21 H 3.005776 3.046708 2.806750 2.166977 1.107524 22 H 4.007672 3.396535 2.173569 1.105995 2.172783 23 H 3.387031 2.105889 1.113330 2.183260 2.983810 24 H 3.328521 4.010004 5.192249 5.641254 4.749251 25 H 4.448608 4.393795 5.550218 6.550392 6.158252 26 H 5.227110 4.414967 5.043795 6.332297 6.397369 27 H 4.113084 3.404736 4.421951 5.789578 6.039749 28 H 3.438587 2.146437 1.107432 2.189707 3.501256 29 H 2.265626 2.967949 4.432389 5.107878 4.696513 30 H 1.113730 2.191660 3.303516 3.497562 3.307526 6 7 8 9 10 6 C 0.000000 7 H 2.857349 0.000000 8 H 2.170119 2.505791 0.000000 9 H 1.105080 3.899953 2.600668 0.000000 10 C 3.445264 4.248364 5.009480 3.923651 0.000000 11 C 4.854867 5.430897 6.268145 5.243198 1.467688 12 C 5.144426 6.107826 6.402521 5.264382 2.380753 13 C 4.804956 6.466223 6.301150 4.627362 2.760700 14 C 3.414868 5.499751 5.079655 3.129817 2.448873 15 C 2.825055 4.632007 4.782437 2.963871 1.535385 16 H 5.390569 5.393417 6.541993 5.923588 2.146321 17 H 4.957000 5.690777 5.864049 5.105909 2.694104 18 H 5.387181 7.139077 6.671657 5.050081 3.759189 19 H 3.012027 5.060975 4.307363 2.655924 2.833650 20 H 1.109612 2.872999 2.364247 1.766557 4.224350 21 H 2.169940 3.083379 1.771698 2.382545 3.944251 22 H 3.533503 1.771355 2.462769 4.329403 4.636855 23 H 3.744910 3.068310 3.920675 4.423083 2.860461 24 H 3.813009 6.247142 5.554748 3.256596 3.415880 25 H 5.467071 7.203048 7.162599 5.276560 3.209957 26 H 6.248201 7.113732 7.465183 6.343498 3.356943 27 H 5.521896 6.227190 7.136380 5.868161 2.137610 28 H 4.014652 2.408911 4.329467 4.973259 3.108549 29 H 3.506592 5.372018 5.608426 3.575334 2.263644 30 H 2.138406 3.379033 4.057941 2.841213 2.678657 11 12 13 14 15 11 C 0.000000 12 C 1.543137 0.000000 13 C 2.544259 1.541698 0.000000 14 C 3.064063 2.617553 1.551398 0.000000 15 C 2.668173 3.050616 2.561966 1.534688 0.000000 16 H 1.105598 2.200442 3.509962 4.050224 3.588521 17 H 2.174964 1.106866 2.181005 2.922556 3.451345 18 H 3.493346 2.167584 1.106504 2.171553 3.498911 19 H 3.553911 2.955212 2.183385 1.106637 2.171571 20 H 5.682460 6.135492 5.786363 4.361229 3.576076 21 H 4.997410 4.851470 4.793379 3.776707 3.838680 22 H 5.564681 5.885061 6.383909 5.619153 5.176852 23 H 3.371946 3.653858 4.484458 4.188989 3.867498 24 H 4.028388 3.542397 2.177101 1.104470 2.178712 25 H 2.832808 2.166354 1.107045 2.176197 2.889640 26 H 2.185512 1.104036 2.180430 3.554490 4.055971 27 H 1.107326 2.197555 2.878186 3.510756 3.009798 28 H 3.766153 4.650438 5.510925 5.097432 4.239276 29 H 3.165715 3.690385 3.044992 2.192396 1.096921 30 H 4.091959 4.929253 4.732218 3.575496 2.195501 16 17 18 19 20 16 H 0.000000 17 H 2.479007 0.000000 18 H 4.339457 2.476989 0.000000 19 H 4.366415 2.832918 2.444656 0.000000 20 H 6.180294 6.004224 6.416966 4.068036 0.000000 21 H 5.320803 4.220243 5.060319 2.858188 3.046826 22 H 5.415135 5.179553 6.841395 4.923538 3.943091 23 H 3.141676 2.963515 5.014295 3.720335 4.560958 24 H 5.067862 3.922489 2.518121 1.770662 4.633433 25 H 3.859048 3.082207 1.771166 3.080568 6.350103 26 H 2.577541 1.771734 2.504362 3.935913 7.236007 27 H 1.773130 3.097692 3.875418 4.244355 6.255254 28 H 3.353595 4.278460 6.269751 4.877969 4.479092 29 H 4.133762 4.308066 4.011714 3.058832 4.026169 30 H 4.642695 5.126868 5.640868 3.804119 2.204273 21 22 23 24 25 21 H 0.000000 22 H 2.497491 0.000000 23 H 2.811248 2.401454 0.000000 24 H 4.409953 6.458947 5.234009 0.000000 25 H 5.759921 7.301774 5.376122 2.438756 0.000000 26 H 5.874225 6.815155 4.498209 4.345127 2.465900 27 H 5.949664 6.550985 4.432572 4.284983 2.723202 28 H 3.862807 2.622414 1.769896 6.095917 6.191126 29 H 4.841976 6.129579 4.874996 2.408129 2.971040 30 H 3.962141 4.603406 4.181839 4.014887 5.044598 26 27 28 29 30 26 H 0.000000 27 H 2.499106 0.000000 28 H 5.466949 4.593844 0.000000 29 H 4.553578 3.122331 5.019765 0.000000 30 H 5.953433 4.415927 3.781564 2.368657 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6875245 0.7179802 0.6149209 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7893293450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000029 -0.000301 0.000023 Rot= 1.000000 0.000108 0.000027 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209781522552E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.44D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.79D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.76D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.15D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.36D-06 Max=9.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.13D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=2.94D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032892 0.001755679 -0.000476085 2 6 0.000495904 0.002193093 -0.000609267 3 6 0.003117681 0.001535621 -0.003283999 4 6 0.001309543 -0.001953181 -0.001852833 5 6 -0.002726388 -0.000274033 0.001456703 6 6 -0.004175749 -0.000840759 0.003092229 7 1 0.000083573 -0.000509690 -0.000147099 8 1 -0.000340447 -0.000161672 0.000289279 9 1 -0.000782012 0.000234063 0.000405465 10 6 0.000313515 0.002068804 0.000900729 11 6 -0.001060062 -0.000089738 0.001512796 12 6 -0.001133363 -0.002665604 0.000787560 13 6 0.000659792 -0.002966042 -0.001224334 14 6 0.002777597 0.000399193 0.000065653 15 6 0.000594247 0.001934854 -0.000452552 16 1 -0.000263681 0.000021371 0.000235086 17 1 -0.000155325 -0.000246853 0.000128135 18 1 -0.000079132 -0.000406135 -0.000197921 19 1 0.000190287 0.000298124 -0.000021834 20 1 -0.000386530 -0.000537010 0.000544182 21 1 -0.000300469 0.000289101 0.000044373 22 1 0.000279705 -0.000155766 -0.000292249 23 1 0.000385456 0.000472554 -0.000388204 24 1 0.000539528 -0.000013516 0.000089345 25 1 0.000230652 -0.000285739 -0.000271760 26 1 -0.000142226 -0.000339635 0.000087529 27 1 -0.000026899 -0.000052620 0.000079586 28 1 0.000497609 -0.000087095 -0.000477152 29 1 -0.000027208 0.000227667 -0.000038439 30 1 0.000157294 0.000154962 0.000015077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175749 RMS 0.001170020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 17 Maximum DWI gradient std dev = 0.003270502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.77683 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848969 -0.843285 -0.892124 2 6 0 0.525347 0.629473 -0.639111 3 6 0 1.402010 1.649386 -0.044831 4 6 0 2.755997 1.025643 0.335243 5 6 0 2.612070 -0.392959 0.913227 6 6 0 1.974807 -1.419312 -0.046674 7 1 0 3.408354 0.996470 -0.558307 8 1 0 3.610431 -0.760432 1.218337 9 1 0 1.625161 -2.295912 0.528413 10 6 0 -0.799464 0.471745 -0.804849 11 6 0 -2.020150 1.268657 -0.633971 12 6 0 -2.561704 0.854113 0.750413 13 6 0 -2.671456 -0.679157 0.868250 14 6 0 -1.365962 -1.466153 0.581945 15 6 0 -0.729543 -1.061408 -0.754470 16 1 0 -1.821515 2.355309 -0.678153 17 1 0 -1.886479 1.242649 1.536728 18 1 0 -3.017962 -0.934285 1.887596 19 1 0 -0.645355 -1.291570 1.403523 20 1 0 2.763073 -1.800049 -0.728286 21 1 0 2.003716 -0.343170 1.837378 22 1 0 3.266352 1.672804 1.072717 23 1 0 0.904450 2.055349 0.864473 24 1 0 -1.589168 -2.547739 0.587165 25 1 0 -3.459150 -1.032171 0.175091 26 1 0 -3.548576 1.316240 0.927543 27 1 0 -2.759583 1.051502 -1.429208 28 1 0 1.546602 2.515812 -0.719228 29 1 0 -1.160209 -1.618356 -1.595609 30 1 0 1.106110 -1.019935 -1.960943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528975 0.000000 3 C 2.690199 1.470351 0.000000 4 C 2.938720 2.466195 1.538438 0.000000 5 C 2.563321 2.794555 2.559940 1.538574 0.000000 6 C 1.521218 2.578651 3.121700 2.594980 1.543021 7 H 3.169635 2.907395 2.171491 1.106730 2.174855 8 H 3.476576 3.860012 3.504274 2.167943 1.106731 9 H 2.174977 3.336253 3.992967 3.514090 2.177912 10 C 2.110511 1.344422 2.609781 3.774641 3.916384 11 C 3.571944 2.624526 3.493311 4.879550 5.158706 12 C 4.148709 3.392805 4.120183 5.336641 5.324438 13 C 3.939448 3.768846 4.780058 5.713815 5.291463 14 C 2.732538 3.075659 4.214392 4.822909 4.133549 15 C 1.599446 2.108823 3.520726 4.206215 3.793997 16 H 4.172323 2.913382 3.360140 4.873254 5.453636 17 H 4.211072 3.305627 3.671638 4.800338 4.827102 18 H 4.763222 4.624352 5.472274 6.292036 5.739311 19 H 2.775601 3.038635 3.865055 4.252045 3.414485 20 H 2.146167 3.304232 3.770704 3.019218 2.167319 21 H 3.005618 3.043782 2.806250 2.167022 1.107532 22 H 4.004379 3.395881 2.173760 1.105961 2.172763 23 H 3.389807 2.106563 1.113196 2.183714 2.985390 24 H 3.322344 4.008691 5.192535 5.631428 4.732842 25 H 4.442355 4.393200 5.556077 6.548916 6.149240 26 H 5.226198 4.418472 5.056164 6.338999 6.393365 27 H 4.111000 3.404868 4.426378 5.790991 6.035571 28 H 3.435131 2.146546 1.107435 2.189783 3.501582 29 H 2.265485 2.967949 4.432609 5.104467 4.693181 30 H 1.113418 2.192048 3.299139 3.489840 3.304825 6 7 8 9 10 6 C 0.000000 7 H 2.855316 0.000000 8 H 2.170171 2.506791 0.000000 9 H 1.105172 3.898784 2.602881 0.000000 10 C 3.442021 4.247570 5.005869 3.913608 0.000000 11 C 4.850750 5.435850 6.265117 5.229301 1.467767 12 C 5.136512 6.113478 6.396950 5.244215 2.381289 13 C 4.792982 6.465824 6.292160 4.603293 2.761918 14 C 3.399720 5.491701 5.066313 3.104543 2.449401 15 C 2.818259 4.625531 4.776812 2.952020 1.535573 16 H 5.390603 5.404844 6.542978 5.913480 2.146731 17 H 4.950024 5.699564 5.859158 5.086231 2.694231 18 H 5.376281 7.141974 6.664363 5.025933 3.761371 19 H 2.997439 5.051382 4.292798 2.632444 2.830183 20 H 1.109467 2.875031 2.363929 1.766356 4.225942 21 H 2.169923 3.083333 1.771680 2.381154 3.937419 22 H 3.533031 1.771392 2.461754 4.329028 4.636665 23 H 3.748216 3.068397 3.921247 4.423329 2.863174 24 H 3.791704 6.232876 5.534318 3.224714 3.417399 25 H 5.452243 7.198324 7.151306 5.250914 3.208734 26 H 6.240201 7.121016 7.459793 6.322540 3.357375 27 H 5.516410 6.229361 7.132298 5.853498 2.137290 28 H 4.015083 2.408405 4.329818 4.971466 3.112808 29 H 3.502449 5.365173 5.604760 3.567750 2.263617 30 H 2.139758 3.366543 4.055464 2.845070 2.681954 11 12 13 14 15 11 C 0.000000 12 C 1.543258 0.000000 13 C 2.544572 1.541703 0.000000 14 C 3.063593 2.615687 1.551015 0.000000 15 C 2.666344 3.048066 2.559367 1.534553 0.000000 16 H 1.105541 2.200516 3.510234 4.049561 3.587782 17 H 2.174966 1.106879 2.180916 2.918931 3.449169 18 H 3.493835 2.167885 1.106446 2.171799 3.497647 19 H 3.549113 2.950069 2.183267 1.106681 2.171864 20 H 5.683755 6.130610 5.774031 4.344781 3.569964 21 H 4.989694 4.843351 4.786370 3.767218 3.834611 22 H 5.569849 5.894097 6.389921 5.617138 5.175104 23 H 3.378979 3.670178 4.501627 4.199472 3.873639 24 H 4.030111 3.541902 2.177602 1.104389 2.179018 25 H 2.831804 2.166673 1.107045 2.176076 2.883694 26 H 2.185561 1.104016 2.180474 3.553161 4.053310 27 H 1.107394 2.197468 2.877717 3.510769 3.006779 28 H 3.779469 4.668969 5.524485 5.102169 4.240116 29 H 3.162134 3.685256 3.039171 2.192542 1.096895 30 H 4.095364 4.931163 4.731856 3.574427 2.197025 16 17 18 19 20 16 H 0.000000 17 H 2.479502 0.000000 18 H 4.340044 2.478388 0.000000 19 H 4.360786 2.824961 2.447702 0.000000 20 H 6.187727 6.000554 6.404120 4.052226 0.000000 21 H 5.314328 4.211750 5.056599 2.846975 3.046596 22 H 5.423814 5.191533 6.852266 4.919186 3.944314 23 H 3.146515 2.983571 5.036865 3.727511 4.566778 24 H 5.069013 3.918814 2.517103 1.770645 4.607760 25 H 3.858095 3.082557 1.771130 3.081197 6.334176 26 H 2.576948 1.771747 2.503621 3.931402 7.231178 27 H 1.773124 3.097680 3.874441 4.240791 6.254787 28 H 3.372190 4.300736 6.287603 4.879232 4.484032 29 H 4.131473 4.303993 4.006484 3.060499 4.022114 30 H 4.648528 5.129189 5.641503 3.802768 2.207611 21 22 23 24 25 21 H 0.000000 22 H 2.498621 0.000000 23 H 2.812085 2.401726 0.000000 24 H 4.396814 6.451730 5.242466 0.000000 25 H 5.751594 7.304451 5.389716 2.442045 0.000000 26 H 5.865952 6.825793 4.514388 4.345741 2.467634 27 H 5.941777 6.554200 4.437772 4.288375 2.721188 28 H 3.862508 2.622836 1.769885 6.097480 6.200448 29 H 4.839620 6.127491 4.879644 2.410863 2.960426 30 H 3.961180 4.595714 4.181030 4.011428 5.040277 26 27 28 29 30 26 H 0.000000 27 H 2.499374 0.000000 28 H 5.487410 4.603424 0.000000 29 H 4.547795 3.116701 5.018588 0.000000 30 H 5.955431 4.417825 3.773249 2.372294 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880003 0.7185942 0.6152363 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8560466455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000028 -0.000294 0.000023 Rot= 1.000000 0.000107 0.000027 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203098363249E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.55D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.74D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=9.91D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.93D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032019 0.001617341 -0.000432061 2 6 0.000503583 0.002043654 -0.000618026 3 6 0.003045088 0.001400674 -0.003244895 4 6 0.001298976 -0.001873777 -0.001803610 5 6 -0.002616068 -0.000173394 0.001461109 6 6 -0.003960593 -0.000713235 0.002998042 7 1 0.000081721 -0.000494899 -0.000139743 8 1 -0.000330951 -0.000146352 0.000290381 9 1 -0.000733044 0.000230152 0.000384348 10 6 0.000315012 0.001993353 0.000881793 11 6 -0.000954320 -0.000029377 0.001561081 12 6 -0.001158337 -0.002595330 0.000775503 13 6 0.000593688 -0.002873492 -0.001157315 14 6 0.002579029 0.000365595 -0.000023260 15 6 0.000521037 0.001868550 -0.000476948 16 1 -0.000240289 0.000023457 0.000248116 17 1 -0.000164492 -0.000239561 0.000131815 18 1 -0.000068729 -0.000392604 -0.000185818 19 1 0.000173966 0.000278280 -0.000027346 20 1 -0.000369427 -0.000492962 0.000523356 21 1 -0.000291181 0.000289776 0.000041317 22 1 0.000271060 -0.000146386 -0.000287086 23 1 0.000377643 0.000449899 -0.000385000 24 1 0.000508662 -0.000011594 0.000072594 25 1 0.000212261 -0.000276010 -0.000251249 26 1 -0.000145373 -0.000332604 0.000076216 27 1 -0.000018737 -0.000030709 0.000079952 28 1 0.000479240 -0.000096889 -0.000468646 29 1 -0.000028772 0.000223994 -0.000043679 30 1 0.000151363 0.000134451 0.000019062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003960593 RMS 0.001125534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 17 Maximum DWI gradient std dev = 0.003310094 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.95521 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848864 -0.839869 -0.893031 2 6 0 0.526442 0.633763 -0.640477 3 6 0 1.408587 1.652294 -0.051879 4 6 0 2.758814 1.021641 0.331359 5 6 0 2.606467 -0.393240 0.916408 6 6 0 1.966372 -1.420690 -0.040215 7 1 0 3.410746 0.983793 -0.562190 8 1 0 3.602151 -0.764172 1.225939 9 1 0 1.606404 -2.290699 0.538664 10 6 0 -0.798766 0.476011 -0.802938 11 6 0 -2.022122 1.268651 -0.630516 12 6 0 -2.564254 0.848524 0.752096 13 6 0 -2.670231 -0.685324 0.865784 14 6 0 -1.360537 -1.465386 0.581796 15 6 0 -0.728465 -1.057395 -0.755527 16 1 0 -1.827445 2.356090 -0.671552 17 1 0 -1.890837 1.236538 1.540235 18 1 0 -3.019715 -0.944349 1.883072 19 1 0 -0.640854 -1.284571 1.402903 20 1 0 2.754403 -1.812652 -0.715482 21 1 0 1.996031 -0.335645 1.838735 22 1 0 3.273365 1.669274 1.065441 23 1 0 0.913919 2.066979 0.854902 24 1 0 -1.576408 -2.548369 0.588846 25 1 0 -3.454000 -1.039293 0.168677 26 1 0 -3.552448 1.307712 0.929406 27 1 0 -2.759990 1.050955 -1.427154 28 1 0 1.558932 2.513573 -0.731598 29 1 0 -1.160978 -1.612595 -1.596839 30 1 0 1.109962 -1.016677 -1.960534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529487 0.000000 3 C 2.689182 1.470384 0.000000 4 C 2.934665 2.465441 1.538736 0.000000 5 C 2.561780 2.793767 2.560606 1.538629 0.000000 6 C 1.521011 2.579630 3.123218 2.594419 1.542887 7 H 3.162030 2.906519 2.171624 1.106741 2.174704 8 H 3.475105 3.859756 3.504832 2.168091 1.106701 9 H 2.174517 3.333042 3.991874 3.513206 2.177881 10 C 2.110531 1.344417 2.611539 3.773688 3.912462 11 C 3.571740 2.626473 3.500252 4.882988 5.155453 12 C 4.148070 3.396732 4.132298 5.342476 5.320276 13 C 3.937175 3.771941 4.789918 5.716107 5.285019 14 C 2.729073 3.075886 4.217762 4.818410 4.122934 15 C 1.598184 2.109040 3.522006 4.202955 3.789227 16 H 4.174427 2.916875 3.369158 4.880611 5.453441 17 H 4.211675 3.310904 3.686987 4.809035 4.824011 18 H 4.762727 4.629684 5.486023 6.297963 5.735163 19 H 2.772784 3.036115 3.865459 4.245535 3.402388 20 H 2.146837 3.309740 3.775902 3.021442 2.167874 21 H 3.005458 3.040713 2.805603 2.167082 1.107537 22 H 4.001202 3.395295 2.173958 1.105924 2.172770 23 H 3.392531 2.107227 1.113064 2.184141 2.986835 24 H 3.316154 4.007391 5.192908 5.621870 4.716813 25 H 4.436399 4.392923 5.562197 6.547746 6.140501 26 H 5.225412 4.422227 5.068878 6.345985 6.389495 27 H 4.109055 3.404930 4.430578 5.792273 6.031322 28 H 3.431592 2.146630 1.107440 2.189853 3.501830 29 H 2.265374 2.967852 4.432727 5.101169 4.690084 30 H 1.113103 2.192487 3.294776 3.482274 3.302272 6 7 8 9 10 6 C 0.000000 7 H 2.853105 0.000000 8 H 2.170238 2.507872 0.000000 9 H 1.105257 3.897412 2.604926 0.000000 10 C 3.438780 4.246856 5.002246 3.903770 0.000000 11 C 4.846555 5.440759 6.261888 5.215568 1.467858 12 C 5.128710 6.119335 6.391390 5.224429 2.381983 13 C 4.781181 6.465550 6.283209 4.579721 2.763279 14 C 3.384852 5.483824 5.053207 3.079893 2.449918 15 C 2.811726 4.619188 4.771418 2.940677 1.535749 16 H 5.390335 5.416069 6.543472 5.903270 2.147124 17 H 4.943354 5.708839 5.854446 5.067074 2.694713 18 H 5.365352 7.144779 6.656831 5.002107 3.763600 19 H 2.983077 5.042076 4.278461 2.609478 2.826715 20 H 1.109329 2.876524 2.363706 1.766157 4.227367 21 H 2.169944 3.083306 1.771659 2.379965 3.930409 22 H 3.532504 1.771424 2.460797 4.328700 4.636483 23 H 3.751364 3.068483 3.921694 4.423675 2.865816 24 H 3.770765 6.218742 5.514229 3.193620 3.418869 25 H 5.437788 7.193871 7.140222 5.225954 3.207873 26 H 6.232313 7.128524 7.454457 6.301984 3.357902 27 H 5.511001 6.231424 7.128144 5.839220 2.136962 28 H 4.015276 2.407932 4.330162 4.969592 3.116968 29 H 3.498604 5.358394 5.601366 3.560703 2.263571 30 H 2.141096 3.354229 4.053194 2.848785 2.685403 11 12 13 14 15 11 C 0.000000 12 C 1.543383 0.000000 13 C 2.544991 1.541703 0.000000 14 C 3.063063 2.613832 1.550627 0.000000 15 C 2.664520 3.045583 2.556861 1.534406 0.000000 16 H 1.105490 2.200550 3.510540 4.048774 3.587017 17 H 2.174955 1.106892 2.180802 2.915514 3.447283 18 H 3.494380 2.168167 1.106395 2.172020 3.496400 19 H 3.544240 2.945015 2.183109 1.106731 2.172120 20 H 5.684789 6.125663 5.761764 4.328539 3.564041 21 H 4.981618 4.835208 4.779426 3.758026 3.830666 22 H 5.574850 5.903356 6.396119 5.615431 5.173519 23 H 3.385872 3.686853 4.519007 4.210148 3.879771 24 H 4.031767 3.541380 2.178091 1.104310 2.179300 25 H 2.831182 2.166998 1.107043 2.175962 2.878024 26 H 2.185585 1.104002 2.180493 3.551814 4.050631 27 H 1.107462 2.197367 2.877549 3.510886 3.003884 28 H 3.792624 4.687686 5.538085 5.106899 4.240822 29 H 3.158627 3.680189 3.033511 2.192703 1.096869 30 H 4.098978 4.933275 4.731567 3.573255 2.198526 16 17 18 19 20 16 H 0.000000 17 H 2.479802 0.000000 18 H 4.340567 2.479551 0.000000 19 H 4.354972 2.817323 2.450570 0.000000 20 H 6.194648 5.997005 6.391156 4.036607 0.000000 21 H 5.307160 4.203404 5.052742 2.836120 3.046425 22 H 5.432047 5.204005 6.863120 4.915302 3.945227 23 H 3.150988 3.004325 5.059517 3.735039 4.572201 24 H 5.070044 3.915294 2.516155 1.770631 4.582409 25 H 3.857499 3.082866 1.771092 3.081763 6.318551 26 H 2.576393 1.771759 2.503011 3.927023 7.226250 27 H 1.773119 3.097623 3.873796 4.237292 6.254218 28 H 3.390569 4.323534 6.305373 4.880681 4.488388 29 H 4.129261 4.300174 4.001405 3.062121 4.018336 30 H 4.654610 5.131974 5.642055 3.801294 2.210863 21 22 23 24 25 21 H 0.000000 22 H 2.499853 0.000000 23 H 2.812738 2.401975 0.000000 24 H 4.384141 6.444840 5.251091 0.000000 25 H 5.743436 7.307392 5.403568 2.445241 0.000000 26 H 5.857740 6.836736 4.531056 4.346271 2.469177 27 H 5.933669 6.557189 4.442712 4.291883 2.719828 28 H 3.862086 2.623256 1.769879 6.098949 6.209899 29 H 4.837405 6.125505 4.884209 2.413602 2.950199 30 H 3.960224 4.588156 4.180198 4.007744 5.036249 26 27 28 29 30 26 H 0.000000 27 H 2.499458 0.000000 28 H 5.508107 4.612606 0.000000 29 H 4.541942 3.111291 5.017152 0.000000 30 H 5.957567 4.419969 3.764906 2.375829 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6885108 0.7191662 0.6155211 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9196965631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000029 -0.000287 0.000022 Rot= 1.000000 0.000106 0.000027 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.196677016183E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.73D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.11D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=9.85D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.00D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.93D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029845 0.001489672 -0.000389577 2 6 0.000510496 0.001905334 -0.000622601 3 6 0.002969403 0.001280149 -0.003202879 4 6 0.001282385 -0.001794236 -0.001753847 5 6 -0.002511473 -0.000079457 0.001454751 6 6 -0.003751064 -0.000597498 0.002898695 7 1 0.000079630 -0.000479580 -0.000132320 8 1 -0.000321781 -0.000131410 0.000290310 9 1 -0.000686381 0.000225453 0.000363885 10 6 0.000317912 0.001914720 0.000870134 11 6 -0.000850377 0.000026261 0.001601716 12 6 -0.001174178 -0.002521211 0.000761308 13 6 0.000528566 -0.002778311 -0.001098983 14 6 0.002382975 0.000323015 -0.000101557 15 6 0.000458426 0.001798862 -0.000487345 16 1 -0.000217457 0.000025169 0.000259225 17 1 -0.000172117 -0.000232478 0.000134752 18 1 -0.000060371 -0.000378915 -0.000175098 19 1 0.000157592 0.000256821 -0.000031154 20 1 -0.000352274 -0.000451907 0.000502434 21 1 -0.000282351 0.000289558 0.000037495 22 1 0.000262077 -0.000137727 -0.000281227 23 1 0.000369449 0.000428770 -0.000381643 24 1 0.000477020 -0.000010698 0.000056072 25 1 0.000194940 -0.000265509 -0.000233215 26 1 -0.000147339 -0.000324759 0.000065506 27 1 -0.000010810 -0.000010396 0.000080165 28 1 0.000461223 -0.000105430 -0.000459884 29 1 -0.000029435 0.000219749 -0.000047656 30 1 0.000145159 0.000115992 0.000022537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751064 RMS 0.001082220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.003357104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.13359 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848762 -0.836591 -0.893880 2 6 0 0.527598 0.637926 -0.641905 3 6 0 1.415260 1.655061 -0.059119 4 6 0 2.761704 1.017656 0.327429 5 6 0 2.600866 -0.393328 0.919694 6 6 0 1.958062 -1.421876 -0.033721 7 1 0 3.413186 0.971012 -0.566045 8 1 0 3.593786 -0.767674 1.233843 9 1 0 1.588116 -2.285364 0.548770 10 6 0 -0.798032 0.480271 -0.800967 11 6 0 -2.023941 1.268765 -0.626835 12 6 0 -2.566935 0.842876 0.753814 13 6 0 -2.669104 -0.691528 0.863339 14 6 0 -1.355330 -1.464694 0.581474 15 6 0 -0.727476 -1.053379 -0.756638 16 1 0 -1.833010 2.356949 -0.664404 17 1 0 -1.895554 1.230367 1.543964 18 1 0 -3.021338 -0.954456 1.878626 19 1 0 -0.636620 -1.277880 1.402164 20 1 0 2.745807 -1.824693 -0.702687 21 1 0 1.988253 -0.327824 1.840051 22 1 0 3.280423 1.665831 1.058034 23 1 0 0.923547 2.078547 0.845040 24 1 0 -1.563979 -2.549001 0.590156 25 1 0 -3.449083 -1.046412 0.162465 26 1 0 -3.556521 1.299056 0.931068 27 1 0 -2.760202 1.050914 -1.425014 28 1 0 1.571293 2.511032 -0.744250 29 1 0 -1.161788 -1.606719 -1.598215 30 1 0 1.113804 -1.013759 -1.960020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529980 0.000000 3 C 2.688136 1.470424 0.000000 4 C 2.930730 2.464758 1.539031 0.000000 5 C 2.560351 2.792941 2.561179 1.538676 0.000000 6 C 1.520847 2.580485 3.124552 2.593760 1.542760 7 H 3.154548 2.905739 2.171775 1.106752 2.174560 8 H 3.473774 3.859489 3.505335 2.168260 1.106668 9 H 2.174126 3.329870 3.990784 3.512300 2.177854 10 C 2.110614 1.344414 2.613260 3.772768 3.908498 11 C 3.571591 2.628409 3.507083 4.886315 5.152004 12 C 4.147589 3.400907 4.144681 5.348528 5.316191 13 C 3.935003 3.775197 4.799941 5.718583 5.278701 14 C 2.725657 3.076213 4.221303 4.814206 4.112627 15 C 1.596984 2.109239 3.523279 4.199853 3.784655 16 H 4.176513 2.920276 3.377909 4.887620 5.452765 17 H 4.212679 3.316726 3.702935 4.818221 4.821191 18 H 4.762180 4.635052 5.499803 6.303889 5.730933 19 H 2.770002 3.033799 3.866226 4.239476 3.390653 20 H 2.147482 3.314912 3.780638 3.023300 2.168394 21 H 3.005272 3.037481 2.804817 2.167157 1.107539 22 H 3.998132 3.394764 2.174161 1.105886 2.172803 23 H 3.395212 2.107883 1.112936 2.184544 2.988167 24 H 3.309990 4.006143 5.193416 5.612630 4.701219 25 H 4.430730 4.392949 5.568563 6.546868 6.132031 26 H 5.224744 4.426214 5.081911 6.353231 6.385743 27 H 4.107238 3.404915 4.434540 5.793411 6.026984 28 H 3.427976 2.146694 1.107446 2.189919 3.502005 29 H 2.265281 2.967657 4.432742 5.097964 4.687190 30 H 1.112785 2.192973 3.290426 3.474859 3.299854 6 7 8 9 10 6 C 0.000000 7 H 2.850732 0.000000 8 H 2.170321 2.509032 0.000000 9 H 1.105335 3.895854 2.606803 0.000000 10 C 3.435533 4.246218 4.998588 3.894128 0.000000 11 C 4.842281 5.445613 6.258439 5.202003 1.467957 12 C 5.121026 6.125381 6.385826 5.205034 2.382823 13 C 4.769569 6.465403 6.274302 4.556664 2.764768 14 C 3.370291 5.476149 5.040354 3.055887 2.450431 15 C 2.805443 4.612978 4.766229 2.929819 1.535912 16 H 5.389759 5.427068 6.543449 5.892959 2.147498 17 H 4.936986 5.718577 5.849888 5.048438 2.695533 18 H 5.354435 7.147513 6.649097 4.978644 3.765867 19 H 2.968985 5.033120 4.264385 2.587036 2.823285 20 H 1.109197 2.877505 2.363579 1.765958 4.228630 21 H 2.169996 3.083295 1.771635 2.378967 3.923184 22 H 3.531926 1.771449 2.459889 4.328417 4.636294 23 H 3.754385 3.068567 3.922030 4.424155 2.868389 24 H 3.750254 6.204794 5.494543 3.163372 3.420291 25 H 5.423715 7.189678 7.129345 5.201693 3.207341 26 H 6.224542 7.136231 7.449157 6.281840 3.358514 27 H 5.505670 6.233372 7.123899 5.825327 2.136628 28 H 4.015247 2.407486 4.330502 4.967655 3.121042 29 H 3.495035 5.351678 5.598217 3.554163 2.263504 30 H 2.142419 3.342101 4.051127 2.852363 2.688986 11 12 13 14 15 11 C 0.000000 12 C 1.543508 0.000000 13 C 2.545507 1.541697 0.000000 14 C 3.062491 2.612004 1.550237 0.000000 15 C 2.662710 3.043166 2.554443 1.534250 0.000000 16 H 1.105446 2.200547 3.510878 4.047881 3.586231 17 H 2.174931 1.106905 2.180667 2.912315 3.445674 18 H 3.494975 2.168430 1.106349 2.172217 3.495169 19 H 3.539336 2.940082 2.182918 1.106786 2.172344 20 H 5.685572 6.120665 5.749588 4.312539 3.558304 21 H 4.973160 4.827026 4.772548 3.749138 3.826800 22 H 5.579670 5.912816 6.402493 5.614045 5.172077 23 H 3.392616 3.703872 4.536605 4.221055 3.885898 24 H 4.033358 3.540838 2.178563 1.104234 2.179559 25 H 2.830913 2.167323 1.107039 2.175852 2.872620 26 H 2.185586 1.103993 2.180487 3.550461 4.047938 27 H 1.107532 2.197253 2.877666 3.511116 3.001125 28 H 3.805616 4.706577 5.551729 5.111659 4.241405 29 H 3.155201 3.675187 3.028007 2.192869 1.096843 30 H 4.102772 4.935568 4.731341 3.571996 2.200003 16 17 18 19 20 16 H 0.000000 17 H 2.479916 0.000000 18 H 4.341029 2.480492 0.000000 19 H 4.349027 2.810040 2.453263 0.000000 20 H 6.201061 5.993585 6.378122 4.021220 0.000000 21 H 5.299278 4.195185 5.048777 2.825652 3.046313 22 H 5.439818 5.216942 6.873970 4.911933 3.945847 23 H 3.155080 3.025761 5.082275 3.743008 4.577267 24 H 5.070961 3.911945 2.515278 1.770622 4.557447 25 H 3.857236 3.083134 1.771054 3.082269 6.303243 26 H 2.575880 1.771771 2.502520 3.922800 7.221240 27 H 1.773116 3.097522 3.873466 4.233889 6.253559 28 H 3.408723 4.346843 6.323080 4.882399 4.492184 29 H 4.127131 4.296598 3.996474 3.063692 4.014820 30 H 4.660902 5.135196 5.642528 3.799740 2.214031 21 22 23 24 25 21 H 0.000000 22 H 2.501182 0.000000 23 H 2.813230 2.402200 0.000000 24 H 4.371981 6.438319 5.259939 0.000000 25 H 5.735442 7.310579 5.417672 2.448328 0.000000 26 H 5.849573 6.847952 4.548188 4.346722 2.470529 27 H 5.925317 6.559938 4.447378 4.295492 2.719085 28 H 3.861549 2.623684 1.769876 6.100369 6.219462 29 H 4.835287 6.123600 4.888691 2.416324 2.940350 30 H 3.959255 4.580730 4.179344 4.003859 5.032490 26 27 28 29 30 26 H 0.000000 27 H 2.499364 0.000000 28 H 5.529019 4.621388 0.000000 29 H 4.536028 3.106113 5.015462 0.000000 30 H 5.959819 4.422333 3.756533 2.379248 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6890517 0.7196982 0.6157745 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9802173434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000030 -0.000280 0.000020 Rot= 1.000000 0.000104 0.000027 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190510197825E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.67D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.72D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.33D-06 Max=9.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.00D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.92D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026827 0.001371199 -0.000348498 2 6 0.000516468 0.001776393 -0.000622672 3 6 0.002891091 0.001172070 -0.003158146 4 6 0.001260741 -0.001714479 -0.001703429 5 6 -0.002411399 0.000008289 0.001439196 6 6 -0.003546495 -0.000492491 0.002795214 7 1 0.000077372 -0.000463785 -0.000124844 8 1 -0.000312834 -0.000116833 0.000289166 9 1 -0.000641767 0.000220027 0.000344065 10 6 0.000321863 0.001833845 0.000864356 11 6 -0.000748998 0.000077291 0.001635148 12 6 -0.001181400 -0.002444061 0.000745502 13 6 0.000463829 -0.002681174 -0.001048574 14 6 0.002190091 0.000273917 -0.000170339 15 6 0.000404363 0.001726723 -0.000486448 16 1 -0.000195336 0.000026523 0.000268529 17 1 -0.000178170 -0.000225710 0.000136960 18 1 -0.000053895 -0.000365162 -0.000165658 19 1 0.000141335 0.000234389 -0.000033566 20 1 -0.000335059 -0.000413534 0.000481447 21 1 -0.000273850 0.000288509 0.000033059 22 1 0.000252800 -0.000129649 -0.000274739 23 1 0.000360950 0.000409044 -0.000378179 24 1 0.000445024 -0.000010665 0.000040035 25 1 0.000178577 -0.000254371 -0.000217411 26 1 -0.000148133 -0.000316113 0.000055525 27 1 -0.000003174 0.000008339 0.000080284 28 1 0.000443523 -0.000112954 -0.000450956 29 1 -0.000029418 0.000215069 -0.000050585 30 1 0.000138728 0.000099356 0.000025557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546495 RMS 0.001039950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.003413008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.31197 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848665 -0.833449 -0.894668 2 6 0 0.528815 0.641967 -0.643387 3 6 0 1.422025 1.657701 -0.066553 4 6 0 2.764659 1.013696 0.323454 5 6 0 2.595262 -0.393221 0.923071 6 6 0 1.949884 -1.422879 -0.027205 7 1 0 3.415673 0.958145 -0.569863 8 1 0 3.585331 -0.770926 1.242037 9 1 0 1.570302 -2.279926 0.558725 10 6 0 -0.797258 0.484517 -0.798922 11 6 0 -2.025599 1.269000 -0.622930 12 6 0 -2.569736 0.837177 0.755566 13 6 0 -2.668084 -0.697760 0.860903 14 6 0 -1.350358 -1.464095 0.580987 15 6 0 -0.726565 -1.049368 -0.757781 16 1 0 -1.838194 2.357882 -0.656717 17 1 0 -1.900611 1.224127 1.547909 18 1 0 -3.022868 -0.964598 1.874236 19 1 0 -0.632677 -1.271552 1.401330 20 1 0 2.737303 -1.836184 -0.689918 21 1 0 1.980374 -0.319714 1.841303 22 1 0 3.287511 1.662470 1.050509 23 1 0 0.933328 2.090072 0.834877 24 1 0 -1.551929 -2.549654 0.591077 25 1 0 -3.444401 -1.053504 0.156416 26 1 0 -3.560777 1.290294 0.932531 27 1 0 -2.760212 1.051377 -1.422785 28 1 0 1.583682 2.508194 -0.757190 29 1 0 -1.162624 -1.600735 -1.599720 30 1 0 1.117625 -1.011165 -1.959402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530457 0.000000 3 C 2.687070 1.470469 0.000000 4 C 2.926909 2.464135 1.539323 0.000000 5 C 2.559019 2.792062 2.561664 1.538716 0.000000 6 C 1.520724 2.581222 3.125725 2.593013 1.542638 7 H 3.147195 2.905052 2.171943 1.106761 2.174422 8 H 3.472573 3.859195 3.505786 2.168449 1.106633 9 H 2.173800 3.326745 3.989720 3.511379 2.177831 10 C 2.110750 1.344414 2.614945 3.771870 3.904468 11 C 3.571488 2.630326 3.513794 4.889518 5.148345 12 C 4.147256 3.405318 4.157318 5.354778 5.312169 13 C 3.932934 3.778613 4.810131 5.721243 5.272516 14 C 2.722311 3.076667 4.225047 4.810315 4.102647 15 C 1.595841 2.109426 3.524550 4.196897 3.780255 16 H 4.178567 2.923571 3.386380 4.894264 5.451589 17 H 4.214062 3.323071 3.719459 4.827868 4.818622 18 H 4.761597 4.640467 5.513636 6.309837 5.726655 19 H 2.767294 3.031747 3.867428 4.233918 3.379318 20 H 2.148105 3.319762 3.784940 3.024811 2.168882 21 H 3.005034 3.034064 2.803897 2.167245 1.107539 22 H 3.995159 3.394278 2.174371 1.105845 2.172858 23 H 3.397862 2.108532 1.112809 2.184928 2.989405 24 H 3.303885 4.004977 5.194104 5.603750 4.686110 25 H 4.425338 4.393261 5.575163 6.546269 6.123828 26 H 5.224186 4.430418 5.095239 6.360708 6.382094 27 H 4.105541 3.404816 4.438254 5.794391 6.022541 28 H 3.424284 2.146741 1.107452 2.189982 3.502110 29 H 2.265196 2.967364 4.432654 5.094840 4.684472 30 H 1.112466 2.193499 3.286090 3.467595 3.297563 6 7 8 9 10 6 C 0.000000 7 H 2.848208 0.000000 8 H 2.170417 2.510269 0.000000 9 H 1.105408 3.894124 2.608513 0.000000 10 C 3.432272 4.245654 4.994871 3.884674 0.000000 11 C 4.837930 5.450402 6.254753 5.188611 1.468063 12 C 5.113467 6.131600 6.380243 5.186038 2.383795 13 C 4.758168 6.465385 6.265446 4.534146 2.766368 14 C 3.356068 5.468707 5.027773 3.032546 2.450950 15 C 2.799398 4.606903 4.761224 2.919428 1.536064 16 H 5.388875 5.437823 6.542884 5.882551 2.147852 17 H 4.930917 5.728750 5.845456 5.030319 2.696669 18 H 5.343572 7.150201 6.641196 4.955590 3.768163 19 H 2.955204 5.024568 4.250599 2.565135 2.819925 20 H 1.109071 2.877998 2.363552 1.765760 4.229735 21 H 2.170075 3.083298 1.771610 2.378150 3.915713 22 H 3.531302 1.771470 2.459023 4.328180 4.636087 23 H 3.757312 3.068646 3.922270 4.424802 2.870894 24 H 3.730227 6.191083 5.475315 3.134028 3.421669 25 H 5.410034 7.185737 7.118677 5.178147 3.207109 26 H 6.216895 7.144114 7.443875 6.262122 3.359203 27 H 5.500417 6.235200 7.119549 5.811825 2.136287 28 H 4.015011 2.407060 4.330835 4.965672 3.125041 29 H 3.491725 5.345024 5.595289 3.548109 2.263415 30 H 2.143723 3.330169 4.049260 2.855808 2.692686 11 12 13 14 15 11 C 0.000000 12 C 1.543634 0.000000 13 C 2.546113 1.541687 0.000000 14 C 3.061890 2.610213 1.549846 0.000000 15 C 2.660921 3.040814 2.552110 1.534085 0.000000 16 H 1.105408 2.200509 3.511244 4.046900 3.585427 17 H 2.174897 1.106918 2.180514 2.909339 3.444324 18 H 3.495618 2.168674 1.106308 2.172391 3.493953 19 H 3.534440 2.935294 2.182700 1.106844 2.172543 20 H 5.686114 6.115631 5.737531 4.296816 3.552755 21 H 4.964300 4.818788 4.765738 3.740559 3.822977 22 H 5.584295 5.922453 6.409036 5.612993 5.170763 23 H 3.399207 3.721222 4.554432 4.232232 3.892029 24 H 4.034885 3.540284 2.179018 1.104161 2.179794 25 H 2.830972 2.167646 1.107034 2.175744 2.867474 26 H 2.185563 1.103990 2.180456 3.549112 4.045236 27 H 1.107603 2.197129 2.878055 3.511465 2.998513 28 H 3.818446 4.725633 5.565417 5.116481 4.241873 29 H 3.151860 3.670252 3.022655 2.193034 1.096820 30 H 4.106722 4.938021 4.731167 3.570667 2.201451 16 17 18 19 20 16 H 0.000000 17 H 2.479853 0.000000 18 H 4.341434 2.481223 0.000000 19 H 4.342997 2.803134 2.455784 0.000000 20 H 6.206969 5.990294 6.365071 4.006107 0.000000 21 H 5.290660 4.187072 5.044739 2.815600 3.046261 22 H 5.447116 5.230312 6.884831 4.909117 3.946187 23 H 3.158783 3.047866 5.105171 3.751500 4.582009 24 H 5.071770 3.908776 2.514471 1.770616 4.532935 25 H 3.857284 3.083365 1.771016 3.082718 6.288270 26 H 2.575412 1.771784 2.502138 3.918750 7.216164 27 H 1.773114 3.097382 3.873434 4.230607 6.252821 28 H 3.426648 4.370652 6.340740 4.884458 4.495440 29 H 4.125082 4.293255 3.991685 3.065210 4.011560 30 H 4.667369 5.138824 5.642928 3.798142 2.217116 21 22 23 24 25 21 H 0.000000 22 H 2.502602 0.000000 23 H 2.813586 2.402398 0.000000 24 H 4.360375 6.432204 5.269061 0.000000 25 H 5.727606 7.313997 5.432024 2.451295 0.000000 26 H 5.841433 6.859408 4.565759 4.347098 2.471697 27 H 5.916698 6.562436 4.451760 4.299187 2.718918 28 H 3.860906 2.624130 1.769876 6.101779 6.229123 29 H 4.833228 6.121759 4.893091 2.419008 2.930867 30 H 3.958258 4.573434 4.178473 3.999801 5.028972 26 27 28 29 30 26 H 0.000000 27 H 2.499100 0.000000 28 H 5.550125 4.629767 0.000000 29 H 4.530065 3.101175 5.013517 0.000000 30 H 5.962167 4.424890 3.748121 2.382540 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6896202 0.7201917 0.6159959 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0375439387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000031 -0.000273 0.000018 Rot= 1.000000 0.000103 0.000028 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184591157677E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.71D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.07D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=9.72D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.91D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023378 0.001260701 -0.000308684 2 6 0.000521323 0.001655451 -0.000618230 3 6 0.002810563 0.001074668 -0.003110860 4 6 0.001234939 -0.001634467 -0.001652251 5 6 -0.002314826 0.000090242 0.001415825 6 6 -0.003346425 -0.000397252 0.002688538 7 1 0.000075020 -0.000447557 -0.000117329 8 1 -0.000304023 -0.000102623 0.000287037 9 1 -0.000599006 0.000213933 0.000324884 10 6 0.000326522 0.001751511 0.000863102 11 6 -0.000650833 0.000123849 0.001661858 12 6 -0.001180599 -0.002364532 0.000728573 13 6 0.000399138 -0.002582655 -0.001005410 14 6 0.002001002 0.000220363 -0.000230557 15 6 0.000357215 0.001652891 -0.000476524 16 1 -0.000174041 0.000027535 0.000276149 17 1 -0.000182659 -0.000219318 0.000138464 18 1 -0.000049146 -0.000351423 -0.000157409 19 1 0.000125342 0.000211504 -0.000034837 20 1 -0.000317782 -0.000377579 0.000460425 21 1 -0.000265566 0.000286689 0.000028150 22 1 0.000243269 -0.000122033 -0.000267681 23 1 0.000352205 0.000390576 -0.000374632 24 1 0.000413011 -0.000011341 0.000024674 25 1 0.000163088 -0.000242706 -0.000203627 26 1 -0.000147798 -0.000306708 0.000046362 27 1 0.000004113 0.000025527 0.000080356 28 1 0.000426110 -0.000119642 -0.000441905 29 1 -0.000028893 0.000210048 -0.000052634 30 1 0.000132116 0.000084345 0.000028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003346425 RMS 0.000998648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.003479104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.49035 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848575 -0.830438 -0.895393 2 6 0 0.530093 0.645888 -0.644917 3 6 0 1.428876 1.660224 -0.074182 4 6 0 2.767670 1.009766 0.319438 5 6 0 2.589655 -0.392914 0.926524 6 6 0 1.941849 -1.423703 -0.020680 7 1 0 3.418205 0.945210 -0.573633 8 1 0 3.576788 -0.773912 1.250510 9 1 0 1.552974 -2.274401 0.568525 10 6 0 -0.796440 0.488739 -0.796789 11 6 0 -2.027089 1.269354 -0.618801 12 6 0 -2.572645 0.831434 0.757349 13 6 0 -2.667181 -0.704013 0.858462 14 6 0 -1.345637 -1.463608 0.580340 15 6 0 -0.725725 -1.045371 -0.758939 16 1 0 -1.842984 2.358886 -0.648503 17 1 0 -1.905987 1.217810 1.552065 18 1 0 -3.024346 -0.974767 1.869879 19 1 0 -0.629045 -1.265632 1.400425 20 1 0 2.728912 -1.847130 -0.677194 21 1 0 1.972390 -0.311320 1.842474 22 1 0 3.294619 1.659190 1.042882 23 1 0 0.943259 2.101573 0.824402 24 1 0 -1.540300 -2.550345 0.591596 25 1 0 -3.439954 -1.060544 0.150495 26 1 0 -3.565192 1.281448 0.933802 27 1 0 -2.760015 1.052341 -1.420466 28 1 0 1.596096 2.505060 -0.770426 29 1 0 -1.163476 -1.594650 -1.601340 30 1 0 1.121413 -1.008882 -1.958685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530917 0.000000 3 C 2.685988 1.470518 0.000000 4 C 2.923199 2.463562 1.539611 0.000000 5 C 2.557767 2.791117 2.562069 1.538751 0.000000 6 C 1.520637 2.581847 3.126757 2.592186 1.542522 7 H 3.139977 2.904456 2.172124 1.106769 2.174292 8 H 3.471490 3.858863 3.506187 2.168657 1.106597 9 H 2.173537 3.323675 3.988702 3.510453 2.177811 10 C 2.110929 1.344414 2.616594 3.770982 3.900353 11 C 3.571424 2.632218 3.520380 4.892585 5.144462 12 C 4.147062 3.409950 4.170193 5.361207 5.308201 13 C 3.930970 3.782187 4.820489 5.724088 5.266473 14 C 2.719054 3.077270 4.229024 4.806760 4.093012 15 C 1.594752 2.109606 3.525824 4.194078 3.776007 16 H 4.180577 2.926750 3.394560 4.900527 5.449899 17 H 4.215801 3.329911 3.736538 4.837946 4.816278 18 H 4.760995 4.645940 5.527544 6.315829 5.722367 19 H 2.764694 3.030005 3.869126 4.228905 3.368419 20 H 2.148708 3.324303 3.788832 3.025992 2.169342 21 H 3.004723 3.030443 2.802850 2.167344 1.107538 22 H 3.992278 3.393824 2.174587 1.105802 2.172935 23 H 3.400492 2.109175 1.112684 2.185293 2.990571 24 H 3.297869 4.003923 5.195013 5.595272 4.671532 25 H 4.420216 4.393844 5.581985 6.545939 6.115892 26 H 5.223730 4.434823 5.108837 6.368390 6.378533 27 H 4.103958 3.404628 4.441712 5.795203 6.017981 28 H 3.420519 2.146773 1.107459 2.190044 3.502150 29 H 2.265111 2.966974 4.432460 5.091785 4.681908 30 H 1.112148 2.194063 3.281769 3.460483 3.295388 6 7 8 9 10 6 C 0.000000 7 H 2.845546 0.000000 8 H 2.170524 2.511579 0.000000 9 H 1.105474 3.892237 2.610056 0.000000 10 C 3.428995 4.245161 4.991075 3.875405 0.000000 11 C 4.833505 5.455119 6.250815 5.175402 1.468175 12 C 5.106039 6.137975 6.374627 5.167455 2.384888 13 C 4.746999 6.465504 6.256655 4.512193 2.768065 14 C 3.342212 5.461524 5.015483 3.009895 2.451481 15 C 2.793584 4.600967 4.756384 2.909492 1.536205 16 H 5.387680 5.448319 6.541758 5.872055 2.148184 17 H 4.925135 5.739331 5.841122 5.012713 2.698102 18 H 5.332809 7.152869 6.633169 4.932994 3.770482 19 H 2.941772 5.016468 4.237132 2.543792 2.816662 20 H 1.108950 2.878023 2.363626 1.765561 4.230685 21 H 2.170178 3.083314 1.771583 2.377507 3.907969 22 H 3.530634 1.771486 2.458193 4.327988 4.635849 23 H 3.760175 3.068718 3.922429 4.425649 2.873333 24 H 3.710737 6.177656 5.456599 3.105643 3.423006 25 H 5.396757 7.182044 7.108224 5.155339 3.207147 26 H 6.209379 7.152150 7.438594 6.242845 3.359959 27 H 5.495245 6.236906 7.115081 5.798721 2.135942 28 H 4.014579 2.406645 4.331163 4.963657 3.128973 29 H 3.488661 5.338433 5.592563 3.542524 2.263300 30 H 2.145008 3.318448 4.047593 2.859121 2.696485 11 12 13 14 15 11 C 0.000000 12 C 1.543760 0.000000 13 C 2.546802 1.541674 0.000000 14 C 3.061274 2.608467 1.549456 0.000000 15 C 2.659161 3.038526 2.549856 1.533911 0.000000 16 H 1.105376 2.200440 3.511637 4.045846 3.584609 17 H 2.174852 1.106930 2.180345 2.906586 3.443217 18 H 3.496302 2.168898 1.106272 2.172542 3.492754 19 H 3.529582 2.930668 2.182461 1.106904 2.172721 20 H 5.686425 6.110575 5.725624 4.281405 3.547396 21 H 4.955021 4.810481 4.759002 3.732298 3.819163 22 H 5.588714 5.932242 6.415745 5.612288 5.169562 23 H 3.405641 3.738895 4.572499 4.243716 3.898170 24 H 4.036350 3.539723 2.179454 1.104092 2.180006 25 H 2.831330 2.167966 1.107028 2.175636 2.862576 26 H 2.185517 1.103992 2.180403 3.547773 4.042528 27 H 1.107674 2.196994 2.878700 3.511935 2.996055 28 H 3.831113 4.744842 5.579153 5.121395 4.242233 29 H 3.148608 3.665386 3.017448 2.193191 1.096801 30 H 4.110804 4.940614 4.731036 3.569280 2.202870 16 17 18 19 20 16 H 0.000000 17 H 2.479622 0.000000 18 H 4.341786 2.481759 0.000000 19 H 4.336921 2.796615 2.458141 0.000000 20 H 6.212377 5.987131 6.352053 3.991305 0.000000 21 H 5.281292 4.179040 5.040663 2.805990 3.046271 22 H 5.453927 5.244080 6.895722 4.906888 3.946259 23 H 3.162089 3.070624 5.128234 3.760586 4.586459 24 H 5.072476 3.905793 2.513731 1.770615 4.508937 25 H 3.857617 3.083561 1.770979 3.083115 6.273651 26 H 2.574988 1.771796 2.501852 3.914884 7.211037 27 H 1.773113 3.097206 3.873681 4.227464 6.252016 28 H 3.444343 4.394947 6.358372 4.886917 4.498169 29 H 4.123115 4.290130 3.987036 3.066670 4.008551 30 H 4.673979 5.142827 5.643260 3.796530 2.220121 21 22 23 24 25 21 H 0.000000 22 H 2.504106 0.000000 23 H 2.813829 2.402567 0.000000 24 H 4.349358 6.426530 5.278504 0.000000 25 H 5.719929 7.317634 5.446622 2.454132 0.000000 26 H 5.833302 6.871069 4.583743 4.347405 2.472687 27 H 5.907792 6.564673 4.455845 4.302958 2.719286 28 H 3.860161 2.624607 1.769880 6.103212 6.238864 29 H 4.831195 6.119967 4.897410 2.421636 2.921737 30 H 3.957217 4.566272 4.177588 3.995593 5.025672 26 27 28 29 30 26 H 0.000000 27 H 2.498676 0.000000 28 H 5.571401 4.637741 0.000000 29 H 4.524061 3.096484 5.011315 0.000000 30 H 5.964592 4.427617 3.739662 2.385694 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6902143 0.7206475 0.6161844 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0916046781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000033 -0.000266 0.000014 Rot= 1.000000 0.000101 0.000028 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.178913469368E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.74D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.69D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.06D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=9.66D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.91D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.06D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019838 0.001157205 -0.000270033 2 6 0.000524911 0.001541426 -0.000609512 3 6 0.002728178 0.000986398 -0.003061145 4 6 0.001205762 -0.001554225 -0.001600240 5 6 -0.002220913 0.000166722 0.001385847 6 6 -0.003150581 -0.000310935 0.002579550 7 1 0.000072643 -0.000430945 -0.000109786 8 1 -0.000295275 -0.000088791 0.000283996 9 1 -0.000557946 0.000207230 0.000306349 10 6 0.000331540 0.001668375 0.000865136 11 6 -0.000556416 0.000166083 0.001682317 12 6 -0.001172413 -0.002283161 0.000710956 13 6 0.000334359 -0.002483228 -0.000968864 14 6 0.001816307 0.000164077 -0.000283045 15 6 0.000315683 0.001577986 -0.000459455 16 1 -0.000153656 0.000028219 0.000282201 17 1 -0.000185628 -0.000213330 0.000139304 18 1 -0.000045970 -0.000337770 -0.000150271 19 1 0.000109720 0.000188582 -0.000035188 20 1 -0.000300452 -0.000343828 0.000439404 21 1 -0.000257401 0.000284144 0.000022893 22 1 0.000233519 -0.000114774 -0.000260101 23 1 0.000343258 0.000373213 -0.000371014 24 1 0.000381263 -0.000012582 0.000010131 25 1 0.000148413 -0.000230608 -0.000191674 26 1 -0.000146398 -0.000296592 0.000038076 27 1 0.000011007 0.000041213 0.000080427 28 1 0.000408955 -0.000125641 -0.000432745 29 1 -0.000027994 0.000204760 -0.000053944 30 1 0.000125361 0.000070779 0.000030430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150581 RMS 0.000958281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.003556963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.66873 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848491 -0.827556 -0.896051 2 6 0 0.531434 0.649692 -0.646485 3 6 0 1.435809 1.662638 -0.082010 4 6 0 2.770733 1.005874 0.315383 5 6 0 2.584045 -0.392406 0.930041 6 6 0 1.933968 -1.424354 -0.014157 7 1 0 3.420781 0.932229 -0.577347 8 1 0 3.568156 -0.776618 1.259248 9 1 0 1.536143 -2.268806 0.578163 10 6 0 -0.795575 0.492929 -0.794555 11 6 0 -2.028404 1.269827 -0.614449 12 6 0 -2.575651 0.825654 0.759163 13 6 0 -2.666406 -0.710280 0.856002 14 6 0 -1.341181 -1.463248 0.579541 15 6 0 -0.724950 -1.041395 -0.760096 16 1 0 -1.847368 2.359957 -0.639771 17 1 0 -1.911656 1.211402 1.556428 18 1 0 -3.025812 -0.984959 1.865531 19 1 0 -0.625744 -1.260158 1.399467 20 1 0 2.720655 -1.857535 -0.664533 21 1 0 1.964298 -0.302650 1.843546 22 1 0 3.301732 1.655991 1.035165 23 1 0 0.953334 2.113067 0.813604 24 1 0 -1.529130 -2.551090 0.591706 25 1 0 -3.435745 -1.067508 0.144666 26 1 0 -3.569745 1.272542 0.934890 27 1 0 -2.759606 1.053803 -1.418051 28 1 0 1.608531 2.501629 -0.783967 29 1 0 -1.164334 -1.588470 -1.603062 30 1 0 1.125157 -1.006896 -1.957871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531363 0.000000 3 C 2.684897 1.470572 0.000000 4 C 2.919598 2.463029 1.539896 0.000000 5 C 2.556583 2.790092 2.562401 1.538781 0.000000 6 C 1.520581 2.582365 3.127665 2.591290 1.542409 7 H 3.132906 2.903951 2.172319 1.106776 2.174168 8 H 3.470517 3.858478 3.506543 2.168881 1.106558 9 H 2.173333 3.320668 3.987749 3.509529 2.177795 10 C 2.111145 1.344415 2.618208 3.770096 3.896136 11 C 3.571391 2.634077 3.526834 4.895505 5.140345 12 C 4.146997 3.414789 4.183291 5.367796 5.304275 13 C 3.929115 3.785918 4.831022 5.727122 5.260585 14 C 2.715904 3.078042 4.233259 4.803559 4.083742 15 C 1.593714 2.109783 3.527105 4.191391 3.771895 16 H 4.182532 2.929804 3.402441 4.906396 5.447682 17 H 4.217868 3.337219 3.754146 4.848422 4.814134 18 H 4.760392 4.651484 5.541547 6.321891 5.718107 19 H 2.762230 3.028615 3.871371 4.224476 3.357990 20 H 2.149292 3.328544 3.792332 3.026856 2.169777 21 H 3.004321 3.026600 2.801682 2.167454 1.107535 22 H 3.989486 3.393395 2.174809 1.105757 2.173030 23 H 3.403113 2.109816 1.112562 2.185644 2.991684 24 H 3.291970 4.003005 5.196177 5.587233 4.657531 25 H 4.415353 4.394680 5.589018 6.545871 6.108228 26 H 5.223367 4.439410 5.122679 6.376250 6.375046 27 H 4.102483 3.404346 4.444907 5.795838 6.013291 28 H 3.416680 2.146790 1.107467 2.190106 3.502126 29 H 2.265020 2.966487 4.432160 5.088792 4.679479 30 H 1.111831 2.194659 3.277464 3.453527 3.293325 6 7 8 9 10 6 C 0.000000 7 H 2.842760 0.000000 8 H 2.170643 2.512958 0.000000 9 H 1.105534 3.890205 2.611432 0.000000 10 C 3.425697 4.244741 4.987183 3.866321 0.000000 11 C 4.829011 5.459759 6.246611 5.162387 1.468290 12 C 5.098747 6.144495 6.368965 5.149300 2.386088 13 C 4.736087 6.465770 6.247941 4.490837 2.769848 14 C 3.328752 5.454630 5.003503 2.987962 2.452030 15 C 2.787997 4.595180 4.751695 2.900003 1.536334 16 H 5.386178 5.458544 6.540052 5.861481 2.148493 17 H 4.919631 5.750289 5.836855 4.995615 2.699808 18 H 5.322190 7.155545 6.625058 4.910907 3.772819 19 H 2.928723 5.008865 4.224011 2.523027 2.813519 20 H 1.108833 2.877597 2.363804 1.765362 4.231484 21 H 2.170300 3.083341 1.771556 2.377032 3.899926 22 H 3.529927 1.771496 2.457394 4.327839 4.635571 23 H 3.763002 3.068782 3.922521 4.426727 2.875710 24 H 3.691836 6.164562 5.438445 3.078273 3.424306 25 H 5.383900 7.178594 7.097995 5.133294 3.207429 26 H 6.202000 7.160317 7.433296 6.224026 3.360774 27 H 5.490157 6.238490 7.110482 5.786024 2.135591 28 H 4.013958 2.406233 4.331484 4.961621 3.132844 29 H 3.485833 5.331913 5.590025 3.537397 2.263159 30 H 2.146269 3.306954 4.046125 2.862306 2.700368 11 12 13 14 15 11 C 0.000000 12 C 1.543884 0.000000 13 C 2.547566 1.541658 0.000000 14 C 3.060651 2.606770 1.549068 0.000000 15 C 2.657433 3.036299 2.547678 1.533730 0.000000 16 H 1.105350 2.200341 3.512053 4.044730 3.583782 17 H 2.174798 1.106943 2.180162 2.904049 3.442332 18 H 3.497024 2.169104 1.106241 2.172673 3.491571 19 H 3.524789 2.926216 2.182206 1.106966 2.172881 20 H 5.686516 6.105511 5.713899 4.266344 3.542232 21 H 4.945310 4.802093 4.752349 3.724364 3.815331 22 H 5.592915 5.942160 6.422617 5.611941 5.168464 23 H 3.411912 3.756878 4.590817 4.255539 3.904331 24 H 4.037758 3.539160 2.179870 1.104027 2.180196 25 H 2.831960 2.168279 1.107021 2.175529 2.857916 26 H 2.185450 1.103998 2.180328 3.546451 4.039820 27 H 1.107746 2.196851 2.879583 3.512528 2.993758 28 H 3.843614 4.764191 5.592937 5.126422 4.242490 29 H 3.145446 3.660590 3.012380 2.193334 1.096787 30 H 4.114996 4.943328 4.730942 3.567848 2.204257 16 17 18 19 20 16 H 0.000000 17 H 2.479234 0.000000 18 H 4.342088 2.482114 0.000000 19 H 4.330831 2.790487 2.460340 0.000000 20 H 6.217290 5.984091 6.339124 3.976850 0.000000 21 H 5.271161 4.171068 5.036589 2.796846 3.046343 22 H 5.460240 5.258212 6.906659 4.905274 3.946073 23 H 3.164994 3.094019 5.151497 3.770328 4.590642 24 H 5.073086 3.902994 2.513057 1.770618 4.485512 25 H 3.858212 3.083724 1.770942 3.083464 6.259409 26 H 2.574609 1.771809 2.501653 3.911208 7.205878 27 H 1.773115 3.096996 3.874188 4.224476 6.251156 28 H 3.461807 4.419711 6.375991 4.889827 4.500378 29 H 4.121230 4.287208 3.982520 3.068070 4.005793 30 H 4.680704 5.147172 5.643529 3.794933 2.223044 21 22 23 24 25 21 H 0.000000 22 H 2.505691 0.000000 23 H 2.813986 2.402703 0.000000 24 H 4.338966 6.421325 5.288311 0.000000 25 H 5.712414 7.321478 5.461461 2.456836 0.000000 26 H 5.825163 6.882898 4.602112 4.347649 2.473509 27 H 5.898581 6.566637 4.459625 4.306792 2.720149 28 H 3.859323 2.625123 1.769885 6.104700 6.248665 29 H 4.829160 6.118212 4.901650 2.424195 2.912947 30 H 3.956121 4.559245 4.176693 3.991255 5.022565 26 27 28 29 30 26 H 0.000000 27 H 2.498101 0.000000 28 H 5.592823 4.645308 0.000000 29 H 4.518030 3.092043 5.008853 0.000000 30 H 5.967077 4.430494 3.731146 2.388700 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6908327 0.7210662 0.6163391 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1423198220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000036 -0.000259 0.000009 Rot= 1.000000 0.000099 0.000029 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173470870715E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.75D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.04D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=9.59D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.90D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.10D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016464 0.001059921 -0.000232498 2 6 0.000527106 0.001433485 -0.000596918 3 6 0.002644212 0.000905895 -0.003009099 4 6 0.001173890 -0.001473821 -0.001547373 5 6 -0.002128969 0.000237947 0.001350337 6 6 -0.002958849 -0.000232792 0.002469074 7 1 0.000070294 -0.000413984 -0.000102223 8 1 -0.000286528 -0.000075359 0.000280107 9 1 -0.000518485 0.000199987 0.000288473 10 6 0.000336612 0.001584986 0.000869351 11 6 -0.000466180 0.000204157 0.001696984 12 6 -0.001157507 -0.002200391 0.000693019 13 6 0.000269521 -0.002383309 -0.000938344 14 6 0.001636575 0.000106491 -0.000328528 15 6 0.000278746 0.001502524 -0.000436798 16 1 -0.000134244 0.000028594 0.000286800 17 1 -0.000187142 -0.000207749 0.000139516 18 1 -0.000044214 -0.000324261 -0.000144164 19 1 0.000094559 0.000165952 -0.000034808 20 1 -0.000283095 -0.000312111 0.000418432 21 1 -0.000249276 0.000280918 0.000017404 22 1 0.000223586 -0.000107792 -0.000252045 23 1 0.000334143 0.000356801 -0.000367324 24 1 0.000350021 -0.000014260 -0.000003491 25 1 0.000134511 -0.000218166 -0.000181382 26 1 -0.000144014 -0.000285827 0.000030702 27 1 0.000017469 0.000055452 0.000080530 28 1 0.000392041 -0.000131050 -0.000423468 29 1 -0.000026825 0.000199257 -0.000054628 30 1 0.000118505 0.000058505 0.000032361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009099 RMS 0.000918841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.003648295 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 7.84711 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848413 -0.824804 -0.896638 2 6 0 0.532838 0.653379 -0.648083 3 6 0 1.442819 1.664949 -0.090038 4 6 0 2.773841 1.002030 0.311293 5 6 0 2.578433 -0.391693 0.933610 6 6 0 1.926253 -1.424838 -0.007647 7 1 0 3.423406 0.919222 -0.580994 8 1 0 3.559439 -0.779030 1.268239 9 1 0 1.519826 -2.263160 0.587636 10 6 0 -0.794660 0.497078 -0.792211 11 6 0 -2.029539 1.270417 -0.609874 12 6 0 -2.578740 0.819844 0.761009 13 6 0 -2.665772 -0.716554 0.853508 14 6 0 -1.337005 -1.463028 0.578595 15 6 0 -0.724235 -1.037448 -0.761235 16 1 0 -1.851338 2.361092 -0.630531 17 1 0 -1.917593 1.204892 1.560991 18 1 0 -3.027305 -0.995169 1.861168 19 1 0 -0.622792 -1.255165 1.398475 20 1 0 2.712553 -1.867402 -0.651954 21 1 0 1.956099 -0.293708 1.844503 22 1 0 3.308838 1.652877 1.027374 23 1 0 0.963548 2.124570 0.802470 24 1 0 -1.518454 -2.551905 0.591398 25 1 0 -3.431777 -1.074373 0.138890 26 1 0 -3.574413 1.263600 0.935807 27 1 0 -2.758985 1.055761 -1.415536 28 1 0 1.620983 2.497897 -0.797821 29 1 0 -1.165191 -1.582200 -1.604876 30 1 0 1.128846 -1.005199 -1.956961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531794 0.000000 3 C 2.683802 1.470630 0.000000 4 C 2.916109 2.462530 1.540178 0.000000 5 C 2.555457 2.788976 2.562665 1.538807 0.000000 6 C 1.520554 2.582779 3.128463 2.590331 1.542300 7 H 3.125995 2.903542 2.172526 1.106782 2.174052 8 H 3.469647 3.858030 3.506855 2.169121 1.106517 9 H 2.173185 3.317732 3.986880 3.508615 2.177782 10 C 2.111390 1.344416 2.619787 3.769203 3.891802 11 C 3.571385 2.635901 3.533151 4.898269 5.135986 12 C 4.147052 3.419821 4.196597 5.374529 5.300382 13 C 3.927369 3.789802 4.841731 5.730350 5.254868 14 C 2.712876 3.078999 4.237775 4.800731 4.074856 15 C 1.592726 2.109961 3.528397 4.188833 3.767906 16 H 4.184424 2.932727 3.410018 4.911859 5.444927 17 H 4.220236 3.344964 3.772257 4.859264 4.812166 18 H 4.759801 4.657109 5.555668 6.328049 5.713916 19 H 2.759928 3.027610 3.874208 4.220664 3.348063 20 H 2.149860 3.332492 3.795454 3.027414 2.170188 21 H 3.003812 3.022520 2.800401 2.167573 1.107531 22 H 3.986780 3.392982 2.175036 1.105711 2.173143 23 H 3.405735 2.110454 1.112440 2.185981 2.992764 24 H 3.286212 4.002244 5.197630 5.579669 4.644147 25 H 4.410741 4.395752 5.596248 6.546058 6.100841 26 H 5.223091 4.444164 5.136736 6.384259 6.371618 27 H 4.101110 3.403968 4.447832 5.796291 6.008464 28 H 3.412765 2.146794 1.107475 2.190167 3.502041 29 H 2.264917 2.965901 4.431752 5.085854 4.677171 30 H 1.111517 2.195283 3.273174 3.446730 3.291366 6 7 8 9 10 6 C 0.000000 7 H 2.839861 0.000000 8 H 2.170771 2.514404 0.000000 9 H 1.105589 3.888041 2.612639 0.000000 10 C 3.422377 4.244396 4.983180 3.857426 0.000000 11 C 4.824455 5.464318 6.242132 5.149581 1.468409 12 C 5.091600 6.151147 6.363248 5.131590 2.387386 13 C 4.725457 6.466192 6.239323 4.470112 2.771706 14 C 3.315719 5.448052 4.991856 2.966779 2.452603 15 C 2.782634 4.589550 4.747147 2.890957 1.536454 16 H 5.384370 5.468488 6.537752 5.850844 2.148780 17 H 4.914392 5.761594 5.832626 4.979021 2.701765 18 H 5.311762 7.158262 6.616908 4.889384 3.775172 19 H 2.916093 5.001797 4.211261 2.502863 2.810515 20 H 1.108721 2.876738 2.364087 1.765164 4.232136 21 H 2.170438 3.083378 1.771529 2.376718 3.891565 22 H 3.529184 1.771503 2.456621 4.327733 4.635241 23 H 3.765818 3.068833 3.922561 4.428067 2.878025 24 H 3.673573 6.151845 5.420903 3.051971 3.425573 25 H 5.371479 7.175388 7.088001 5.112040 3.207927 26 H 6.194766 7.168594 7.427966 6.205685 3.361641 27 H 5.485160 6.239956 7.105743 5.773747 2.135236 28 H 4.013155 2.405817 4.331797 4.959575 3.136660 29 H 3.483235 5.325473 5.587664 3.532722 2.262988 30 H 2.147506 3.295707 4.044855 2.865363 2.704322 11 12 13 14 15 11 C 0.000000 12 C 1.544007 0.000000 13 C 2.548398 1.541639 0.000000 14 C 3.060030 2.605127 1.548684 0.000000 15 C 2.655743 3.034131 2.545572 1.533542 0.000000 16 H 1.105330 2.200215 3.512489 4.043565 3.582949 17 H 2.174736 1.106955 2.179967 2.901720 3.441646 18 H 3.497779 2.169293 1.106214 2.172786 3.490403 19 H 3.520080 2.921944 2.181939 1.107028 2.173025 20 H 5.686397 6.100454 5.702389 4.251669 3.537269 21 H 4.935156 4.793613 4.745794 3.716769 3.811458 22 H 5.596885 5.952182 6.429650 5.611963 5.167461 23 H 3.418020 3.775161 4.609399 4.267731 3.910518 24 H 4.039110 3.538597 2.180265 1.103966 2.180363 25 H 2.832836 2.168585 1.107013 2.175422 2.853485 26 H 2.185363 1.104010 2.180232 3.545151 4.037114 27 H 1.107818 2.196701 2.880686 3.513244 2.991629 28 H 3.855948 4.783669 5.606768 5.131582 4.242647 29 H 3.142379 3.655865 3.007447 2.193460 1.096779 30 H 4.119280 4.946144 4.730875 3.566381 2.205609 16 17 18 19 20 16 H 0.000000 17 H 2.478701 0.000000 18 H 4.342344 2.482304 0.000000 19 H 4.324755 2.784744 2.462390 0.000000 20 H 6.221713 5.981167 6.326336 3.962779 0.000000 21 H 5.260260 4.163132 5.032558 2.788193 3.046478 22 H 5.466044 5.272667 6.917663 4.904298 3.945638 23 H 3.167494 3.118034 5.174990 3.780781 4.594584 24 H 5.073605 3.900377 2.512444 1.770626 4.462722 25 H 3.859044 3.083857 1.770907 3.083770 6.245568 26 H 2.574275 1.771822 2.501530 3.907723 7.200701 27 H 1.773117 3.096755 3.874932 4.221653 6.250253 28 H 3.479039 4.444926 6.393614 4.893231 4.502070 29 H 4.119429 4.284472 3.978132 3.069408 4.003285 30 H 4.687518 5.151823 5.643740 3.793372 2.225885 21 22 23 24 25 21 H 0.000000 22 H 2.507348 0.000000 23 H 2.814083 2.402803 0.000000 24 H 4.329231 6.416620 5.298519 0.000000 25 H 5.705065 7.325516 5.476537 2.459405 0.000000 26 H 5.817001 6.894858 4.620837 4.347834 2.474174 27 H 5.889052 6.568320 4.463088 4.310680 2.721464 28 H 3.858398 2.625691 1.769893 6.106266 6.258508 29 H 4.827098 6.116485 4.905811 2.426673 2.904483 30 H 3.954958 4.552360 4.175792 3.986807 5.019628 26 27 28 29 30 26 H 0.000000 27 H 2.497386 0.000000 28 H 5.614365 4.652466 0.000000 29 H 4.511984 3.087858 5.006125 0.000000 30 H 5.969607 4.433501 3.722564 2.391548 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6914752 0.7214479 0.6164591 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1896006124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000038 -0.000252 0.000004 Rot= 1.000000 0.000097 0.000029 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168257141719E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.66D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=9.53D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.90D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013434 0.000968243 -0.000196105 2 6 0.000527808 0.001330972 -0.000580946 3 6 0.002558905 0.000832020 -0.002954801 4 6 0.001139882 -0.001393353 -0.001493603 5 6 -0.002038452 0.000304081 0.001310208 6 6 -0.002771272 -0.000162171 0.002357886 7 1 0.000068023 -0.000396738 -0.000094674 8 1 -0.000277735 -0.000062355 0.000275427 9 1 -0.000480566 0.000192276 0.000271274 10 6 0.000341443 0.001501822 0.000874768 11 6 -0.000380451 0.000238248 0.001706288 12 6 -0.001136549 -0.002116605 0.000675058 13 6 0.000204796 -0.002283254 -0.000913265 14 6 0.001462357 0.000048785 -0.000367639 15 6 0.000245613 0.001426947 -0.000409863 16 1 -0.000115846 0.000028674 0.000290053 17 1 -0.000187282 -0.000202558 0.000139148 18 1 -0.000043726 -0.000310948 -0.000139014 19 1 0.000079929 0.000143871 -0.000033856 20 1 -0.000265747 -0.000282303 0.000397571 21 1 -0.000241119 0.000277051 0.000011791 22 1 0.000213503 -0.000101015 -0.000243562 23 1 0.000324876 0.000341193 -0.000363552 24 1 0.000319484 -0.000016257 -0.000016122 25 1 0.000121353 -0.000205461 -0.000172590 26 1 -0.000140741 -0.000274484 0.000024250 27 1 0.000023472 0.000068303 0.000080693 28 1 0.000375347 -0.000135951 -0.000414048 29 1 -0.000025461 0.000193579 -0.000054776 30 1 0.000111589 0.000047386 0.000034002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954801 RMS 0.000880345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003754555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.02549 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848342 -0.822180 -0.897151 2 6 0 0.534305 0.656948 -0.649704 3 6 0 1.449902 1.667164 -0.098268 4 6 0 2.776990 0.998241 0.307173 5 6 0 2.572823 -0.390771 0.937219 6 6 0 1.918716 -1.425158 -0.001160 7 1 0 3.426081 0.906212 -0.584561 8 1 0 3.550642 -0.781133 1.277471 9 1 0 1.504039 -2.257479 0.596938 10 6 0 -0.793693 0.501181 -0.789745 11 6 0 -2.030489 1.271124 -0.605076 12 6 0 -2.581902 0.814011 0.762887 13 6 0 -2.665291 -0.722827 0.850966 14 6 0 -1.333125 -1.462961 0.577505 15 6 0 -0.723578 -1.033538 -0.762345 16 1 0 -1.854884 2.362288 -0.620791 17 1 0 -1.923770 1.198264 1.565748 18 1 0 -3.028866 -1.005392 1.856764 19 1 0 -0.620206 -1.250678 1.397463 20 1 0 2.704628 -1.876728 -0.639476 21 1 0 1.947796 -0.284503 1.845329 22 1 0 3.315922 1.649851 1.019526 23 1 0 0.973895 2.136095 0.790988 24 1 0 -1.508304 -2.552803 0.590671 25 1 0 -3.428053 -1.081113 0.133134 26 1 0 -3.579171 1.254648 0.936567 27 1 0 -2.758147 1.058211 -1.412914 28 1 0 1.633444 2.493859 -0.811995 29 1 0 -1.166039 -1.575844 -1.606770 30 1 0 1.132470 -1.003780 -1.955957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532211 0.000000 3 C 2.682708 1.470692 0.000000 4 C 2.912733 2.462058 1.540456 0.000000 5 C 2.554380 2.787758 2.562866 1.538830 0.000000 6 C 1.520553 2.583093 3.129165 2.589318 1.542195 7 H 3.119261 2.903230 2.172743 1.106787 2.173943 8 H 3.468874 3.857508 3.507125 2.169375 1.106474 9 H 2.173090 3.314873 3.986109 3.507718 2.177772 10 C 2.111658 1.344415 2.621331 3.768299 3.887340 11 C 3.571400 2.637683 3.539325 4.900869 5.131379 12 C 4.147218 3.425029 4.210095 5.381388 5.296516 13 C 3.925736 3.793838 4.852620 5.733779 5.249337 14 C 2.709983 3.080154 4.242592 4.798296 4.066376 15 C 1.591784 2.110142 3.529703 4.186403 3.764030 16 H 4.186244 2.935514 3.417285 4.916909 5.441628 17 H 4.222875 3.353115 3.790841 4.870438 4.810346 18 H 4.759240 4.662826 5.569926 6.334331 5.709838 19 H 2.757807 3.027016 3.877674 4.217501 3.338667 20 H 2.150411 3.336154 3.798212 3.027677 2.170578 21 H 3.003180 3.018191 2.799013 2.167700 1.107527 22 H 3.984161 3.392577 2.175269 1.105663 2.173271 23 H 3.408367 2.111092 1.112320 2.186307 2.993828 24 H 3.280617 4.001660 5.199398 5.572614 4.631422 25 H 4.406370 4.397042 5.603662 6.546493 6.093738 26 H 5.222893 4.449065 5.150983 6.392391 6.368236 27 H 4.099835 3.403490 4.450483 5.796554 6.003492 28 H 3.408775 2.146785 1.107483 2.190230 3.501895 29 H 2.264796 2.965216 4.431234 5.082969 4.674973 30 H 1.111206 2.195932 3.268901 3.440101 3.289508 6 7 8 9 10 6 C 0.000000 7 H 2.836863 0.000000 8 H 2.170909 2.515912 0.000000 9 H 1.105638 3.885759 2.613677 0.000000 10 C 3.419036 4.244130 4.979052 3.848722 0.000000 11 C 4.819841 5.468796 6.237368 5.136999 1.468530 12 C 5.084604 6.157919 6.357466 5.114342 2.388770 13 C 4.715136 6.466786 6.230821 4.450056 2.773628 14 C 3.303142 5.441821 4.980564 2.946376 2.453205 15 C 2.777496 4.584093 4.742732 2.882352 1.536564 16 H 5.382261 5.478143 6.534845 5.840160 2.149044 17 H 4.909403 5.773216 5.828405 4.962925 2.703951 18 H 5.301571 7.161050 6.608767 4.868482 3.777536 19 H 2.903913 4.995301 4.198910 2.483325 2.807666 20 H 1.108613 2.875459 2.364477 1.764966 4.232645 21 H 2.170590 3.083423 1.771502 2.376559 3.882870 22 H 3.528408 1.771505 2.455873 4.327670 4.634851 23 H 3.768648 3.068869 3.922564 4.429695 2.880283 24 H 3.655996 6.139553 5.404020 3.026791 3.426811 25 H 5.359509 7.172427 7.078254 5.091609 3.208616 26 H 6.187685 7.176962 7.422590 6.187843 3.362552 27 H 5.480257 6.241310 7.100858 5.761904 2.134878 28 H 4.012172 2.405389 4.332100 4.957524 3.140423 29 H 3.480862 5.319124 5.585472 3.528494 2.262787 30 H 2.148714 3.284729 4.043783 2.868291 2.708332 11 12 13 14 15 11 C 0.000000 12 C 1.544128 0.000000 13 C 2.549289 1.541617 0.000000 14 C 3.059418 2.603538 1.548304 0.000000 15 C 2.654094 3.032019 2.543534 1.533346 0.000000 16 H 1.105316 2.200064 3.512943 4.042360 3.582112 17 H 2.174667 1.106966 2.179761 2.899587 3.441137 18 H 3.498563 2.169464 1.106191 2.172881 3.489252 19 H 3.515472 2.917855 2.181664 1.107090 2.173156 20 H 5.686079 6.095416 5.691128 4.237416 3.532515 21 H 4.924552 4.785036 4.739352 3.709525 3.807526 22 H 5.600614 5.962283 6.436841 5.612363 5.166546 23 H 3.423959 3.793730 4.628252 4.280318 3.916738 24 H 4.040409 3.538037 2.180639 1.103910 2.180508 25 H 2.833930 2.168884 1.107005 2.175316 2.849269 26 H 2.185258 1.104025 2.180117 3.543875 4.034416 27 H 1.107890 2.196544 2.881992 3.514082 2.989671 28 H 3.868113 4.803257 5.620644 5.136893 4.242705 29 H 3.139410 3.651212 3.002643 2.193563 1.096778 30 H 4.123637 4.949044 4.730830 3.564890 2.206923 16 17 18 19 20 16 H 0.000000 17 H 2.478034 0.000000 18 H 4.342555 2.482344 0.000000 19 H 4.318715 2.779373 2.464299 0.000000 20 H 6.225653 5.978349 6.313747 3.949124 0.000000 21 H 5.248583 4.155211 5.028615 2.780055 3.046676 22 H 5.471329 5.287405 6.928753 4.903978 3.944962 23 H 3.169586 3.142649 5.198742 3.791992 4.598305 24 H 5.074039 3.897934 2.511888 1.770638 4.440623 25 H 3.860088 3.083961 1.770872 3.084038 6.232152 26 H 2.573984 1.771836 2.501475 3.904428 7.195524 27 H 1.773121 3.096487 3.875893 4.219003 6.249320 28 H 3.496041 4.470570 6.411254 4.897162 4.503246 29 H 4.117711 4.281905 3.973866 3.070681 4.001032 30 H 4.694397 5.156744 5.643897 3.791868 2.228641 21 22 23 24 25 21 H 0.000000 22 H 2.509073 0.000000 23 H 2.814145 2.402863 0.000000 24 H 4.320182 6.412438 5.309162 0.000000 25 H 5.697890 7.329738 5.491845 2.461839 0.000000 26 H 5.808803 6.906907 4.639887 4.347967 2.474696 27 H 5.879195 6.569712 4.466225 4.314613 2.723187 28 H 3.857394 2.626319 1.769903 6.107933 6.268369 29 H 4.824989 6.114778 4.909894 2.429062 2.896331 30 H 3.953719 4.545626 4.174886 3.982270 5.016838 26 27 28 29 30 26 H 0.000000 27 H 2.496543 0.000000 28 H 5.635997 4.659212 0.000000 29 H 4.505935 3.083932 5.003125 0.000000 30 H 5.972165 4.436622 3.713906 2.394230 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6921419 0.7217922 0.6165436 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2333513534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000041 -0.000244 -0.000003 Rot= 1.000000 0.000095 0.000030 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163266012210E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.65D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=9.46D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.89D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.23D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010854 0.000881695 -0.000160921 2 6 0.000526953 0.001233410 -0.000562165 3 6 0.002472444 0.000763800 -0.002898296 4 6 0.001104199 -0.001312972 -0.001438985 5 6 -0.001948965 0.000365221 0.001266291 6 6 -0.002588025 -0.000098516 0.002246721 7 1 0.000065862 -0.000379251 -0.000087155 8 1 -0.000268855 -0.000049811 0.000270005 9 1 -0.000444165 0.000184181 0.000254774 10 6 0.000345794 0.001419285 0.000880555 11 6 -0.000299475 0.000268538 0.001710618 12 6 -0.001110202 -0.002032149 0.000657311 13 6 0.000140463 -0.002183389 -0.000893057 14 6 0.001294185 -0.000008064 -0.000400934 15 6 0.000215682 0.001351641 -0.000379752 16 1 -0.000098484 0.000028477 0.000292065 17 1 -0.000186144 -0.000197729 0.000138241 18 1 -0.000044352 -0.000297868 -0.000134743 19 1 0.000065888 0.000122543 -0.000032467 20 1 -0.000248464 -0.000254310 0.000376891 21 1 -0.000232874 0.000272576 0.000006150 22 1 0.000203301 -0.000094387 -0.000234696 23 1 0.000315468 0.000326253 -0.000359680 24 1 0.000289824 -0.000018472 -0.000027722 25 1 0.000108925 -0.000192565 -0.000165147 26 1 -0.000136677 -0.000262639 0.000018711 27 1 0.000028999 0.000079829 0.000080932 28 1 0.000358859 -0.000140398 -0.000404451 29 1 -0.000023966 0.000187759 -0.000054468 30 1 0.000104657 0.000037308 0.000035372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898296 RMS 0.000842823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003877764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.20387 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848277 -0.819686 -0.897585 2 6 0 0.535832 0.660398 -0.651339 3 6 0 1.457050 1.669285 -0.106701 4 6 0 2.780175 0.994518 0.303027 5 6 0 2.567220 -0.389637 0.940857 6 6 0 1.911370 -1.425319 0.005294 7 1 0 3.428811 0.893224 -0.588037 8 1 0 3.541773 -0.782913 1.286927 9 1 0 1.488800 -2.251781 0.606066 10 6 0 -0.792672 0.505228 -0.787152 11 6 0 -2.031250 1.271946 -0.600056 12 6 0 -2.585122 0.808162 0.764799 13 6 0 -2.664977 -0.729093 0.848362 14 6 0 -1.329553 -1.463057 0.576278 15 6 0 -0.722975 -1.029672 -0.763413 16 1 0 -1.857998 2.363539 -0.610560 17 1 0 -1.930157 1.191506 1.570695 18 1 0 -3.030537 -1.015626 1.852295 19 1 0 -0.618000 -1.246722 1.396446 20 1 0 2.696906 -1.885515 -0.627118 21 1 0 1.939393 -0.275043 1.846013 22 1 0 3.322967 1.646920 1.011637 23 1 0 0.984369 2.147649 0.779149 24 1 0 -1.498709 -2.553797 0.589522 25 1 0 -3.424577 -1.087704 0.127358 26 1 0 -3.583995 1.245712 0.937185 27 1 0 -2.757094 1.061150 -1.410177 28 1 0 1.645907 2.489508 -0.826496 29 1 0 -1.166874 -1.569410 -1.608736 30 1 0 1.136018 -1.002634 -1.954861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532614 0.000000 3 C 2.681619 1.470757 0.000000 4 C 2.909474 2.461611 1.540730 0.000000 5 C 2.553346 2.786431 2.563009 1.538851 0.000000 6 C 1.520575 2.583309 3.129780 2.588258 1.542094 7 H 3.112721 2.903023 2.172970 1.106790 2.173841 8 H 3.468194 3.856903 3.507356 2.169643 1.106429 9 H 2.173047 3.312099 3.985449 3.506842 2.177764 10 C 2.111944 1.344413 2.622841 3.767378 3.882740 11 C 3.571432 2.639419 3.545351 4.903299 5.126519 12 C 4.147486 3.430399 4.223766 5.388356 5.292669 13 C 3.924219 3.798022 4.863689 5.737413 5.244013 14 C 2.707239 3.081520 4.247727 4.796270 4.058323 15 C 1.590889 2.110330 3.531026 4.184101 3.760261 16 H 4.187987 2.938159 3.424238 4.921536 5.437778 17 H 4.225754 3.361639 3.809869 4.881907 4.808650 18 H 4.758722 4.668644 5.584340 6.340765 5.705915 19 H 2.755886 3.026856 3.881801 4.215011 3.329833 20 H 2.150947 3.339535 3.800615 3.027655 2.170948 21 H 3.002416 3.013603 2.797527 2.167835 1.107523 22 H 3.981629 3.392173 2.175507 1.105613 2.173414 23 H 3.411017 2.111729 1.112200 2.186623 2.994893 24 H 3.275206 4.001268 5.201506 5.566100 4.619394 25 H 4.402229 4.398531 5.611243 6.547172 6.086929 26 H 5.222766 4.454097 5.165389 6.400618 6.364890 27 H 4.098658 3.402911 4.452852 5.796625 5.998372 28 H 3.404708 2.146763 1.107492 2.190293 3.501690 29 H 2.264654 2.964433 4.430602 5.080135 4.672874 30 H 1.110899 2.196603 3.264645 3.433646 3.287748 6 7 8 9 10 6 C 0.000000 7 H 2.833780 0.000000 8 H 2.171056 2.517476 0.000000 9 H 1.105682 3.883372 2.614545 0.000000 10 C 3.415673 4.243949 4.974789 3.840217 0.000000 11 C 4.815178 5.473193 6.232314 5.124660 1.468652 12 C 5.077768 6.164803 6.351613 5.097577 2.390230 13 C 4.705151 6.467566 6.222458 4.430705 2.775604 14 C 3.291053 5.435965 4.969652 2.926788 2.453839 15 C 2.772583 4.578822 4.738445 2.874190 1.536665 16 H 5.379857 5.487503 6.531321 5.829444 2.149285 17 H 4.904649 5.785122 5.824163 4.947323 2.706343 18 H 5.291664 7.163945 6.600686 4.848255 3.779910 19 H 2.892216 4.989411 4.186983 2.464438 2.804985 20 H 1.108509 2.873778 2.364974 1.764770 4.233015 21 H 2.170753 3.083474 1.771477 2.376552 3.873830 22 H 3.527603 1.771502 2.455147 4.327647 4.634392 23 H 3.771509 3.068888 3.922543 4.431636 2.882486 24 H 3.639151 6.127728 5.387844 3.002781 3.428025 25 H 5.348010 7.169713 7.068771 5.072032 3.209468 26 H 6.180765 7.185401 7.417156 6.170522 3.363501 27 H 5.475458 6.242558 7.095820 5.750510 2.134517 28 H 4.011012 2.404940 4.332391 4.955476 3.144135 29 H 3.478713 5.312882 5.583440 3.524710 2.262554 30 H 2.149893 3.274047 4.042910 2.871092 2.712386 11 12 13 14 15 11 C 0.000000 12 C 1.544247 0.000000 13 C 2.550232 1.541594 0.000000 14 C 3.058821 2.602005 1.547931 0.000000 15 C 2.652492 3.029960 2.541562 1.533144 0.000000 16 H 1.105306 2.199891 3.513409 4.041123 3.581274 17 H 2.174592 1.106978 2.179547 2.897636 3.440782 18 H 3.499370 2.169619 1.106172 2.172962 3.488118 19 H 3.510981 2.913948 2.181387 1.107151 2.173274 20 H 5.685574 6.090414 5.680153 4.223624 3.527977 21 H 4.913495 4.776357 4.733042 3.702649 3.803521 22 H 5.604089 5.972434 6.444189 5.613149 5.165713 23 H 3.429727 3.812572 4.647383 4.293320 3.922995 24 H 4.041659 3.537483 2.180992 1.103858 2.180632 25 H 2.835214 2.169175 1.106996 2.175211 2.845258 26 H 2.185135 1.104044 2.179986 3.542625 4.031730 27 H 1.107962 2.196383 2.883480 3.515039 2.987889 28 H 3.880105 4.822940 5.634560 5.142364 4.242665 29 H 3.136540 3.646635 2.997962 2.193641 1.096784 30 H 4.128050 4.952011 4.730798 3.563382 2.208197 16 17 18 19 20 16 H 0.000000 17 H 2.477245 0.000000 18 H 4.342725 2.482251 0.000000 19 H 4.312731 2.774360 2.466077 0.000000 20 H 6.229116 5.975630 6.301412 3.935921 0.000000 21 H 5.236129 4.147286 5.024809 2.772459 3.046937 22 H 5.476082 5.302383 6.939948 4.904332 3.944055 23 H 3.171270 3.167842 5.222780 3.803998 4.601823 24 H 5.074395 3.895657 2.511386 1.770655 4.419276 25 H 3.861317 3.084041 1.770838 3.084273 6.219187 26 H 2.573736 1.771849 2.501478 3.901316 7.190364 27 H 1.773127 3.096193 3.877047 4.216530 6.248370 28 H 3.512812 4.496618 6.428921 4.901649 4.503907 29 H 4.116078 4.279490 3.969717 3.071890 3.999036 30 H 4.701319 5.161901 5.644005 3.790438 2.231311 21 22 23 24 25 21 H 0.000000 22 H 2.510857 0.000000 23 H 2.814198 2.402878 0.000000 24 H 4.311848 6.408804 5.320266 0.000000 25 H 5.690901 7.334131 5.507372 2.464141 0.000000 26 H 5.800558 6.919005 4.659229 4.348052 2.475089 27 H 5.869001 6.570804 4.469024 4.318585 2.725275 28 H 3.856318 2.627018 1.769914 6.109717 6.278224 29 H 4.822818 6.113086 4.913896 2.431352 2.888474 30 H 3.952397 4.539052 4.173978 3.977660 5.014170 26 27 28 29 30 26 H 0.000000 27 H 2.495583 0.000000 28 H 5.657691 4.665545 0.000000 29 H 4.499900 3.080271 4.999846 0.000000 30 H 5.974740 4.439843 3.705166 2.396738 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6928332 0.7220985 0.6165916 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2734716807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000044 -0.000236 -0.000010 Rot= 1.000000 0.000092 0.000031 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158491095935E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.64D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=9.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.89D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.33D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008772 0.000799925 -0.000127066 2 6 0.000524508 0.001140434 -0.000541166 3 6 0.002384985 0.000700438 -0.002839614 4 6 0.001067206 -0.001232848 -0.001383601 5 6 -0.001860226 0.000421416 0.001219315 6 6 -0.002409419 -0.000041343 0.002136283 7 1 0.000063835 -0.000361579 -0.000079692 8 1 -0.000259863 -0.000037764 0.000263883 9 1 -0.000409289 0.000175795 0.000238999 10 6 0.000349461 0.001337736 0.000885994 11 6 -0.000223417 0.000295207 0.001710334 12 6 -0.001079120 -0.001947340 0.000639950 13 6 0.000076900 -0.002084007 -0.000877150 14 6 0.001132588 -0.000063251 -0.000428916 15 6 0.000188496 0.001276942 -0.000347402 16 1 -0.000082169 0.000028022 0.000292934 17 1 -0.000183829 -0.000193220 0.000136840 18 1 -0.000045936 -0.000285052 -0.000131273 19 1 0.000052484 0.000102124 -0.000030759 20 1 -0.000231319 -0.000228073 0.000356475 21 1 -0.000224501 0.000267526 0.000000572 22 1 0.000193013 -0.000087869 -0.000225495 23 1 0.000305925 0.000311859 -0.000355682 24 1 0.000261183 -0.000020810 -0.000038269 25 1 0.000097219 -0.000179554 -0.000158901 26 1 -0.000131925 -0.000250377 0.000014067 27 1 0.000034042 0.000090092 0.000081256 28 1 0.000342569 -0.000144419 -0.000394643 29 1 -0.000022384 0.000181822 -0.000053767 30 1 0.000097753 0.000028169 0.000036492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839614 RMS 0.000806314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004019808 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.38225 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848217 -0.817323 -0.897937 2 6 0 0.537420 0.663725 -0.652983 3 6 0 1.464257 1.671315 -0.115337 4 6 0 2.783392 0.990871 0.298862 5 6 0 2.561631 -0.388287 0.944513 6 6 0 1.904229 -1.425325 0.011705 7 1 0 3.431601 0.880283 -0.591410 8 1 0 3.532843 -0.784354 1.296591 9 1 0 1.474128 -2.246083 0.615017 10 6 0 -0.791596 0.509213 -0.784424 11 6 0 -2.031819 1.272883 -0.594814 12 6 0 -2.588389 0.802304 0.766747 13 6 0 -2.664841 -0.735343 0.845682 14 6 0 -1.326303 -1.463325 0.574917 15 6 0 -0.722424 -1.025857 -0.764427 16 1 0 -1.860675 2.364842 -0.599847 17 1 0 -1.936725 1.184603 1.575824 18 1 0 -3.032358 -1.025868 1.847733 19 1 0 -0.616189 -1.243316 1.395436 20 1 0 2.689408 -1.893760 -0.614899 21 1 0 1.930899 -0.265337 1.846543 22 1 0 3.329958 1.644093 1.003725 23 1 0 0.994961 2.159240 0.766941 24 1 0 -1.489696 -2.554898 0.587953 25 1 0 -3.421350 -1.094119 0.121529 26 1 0 -3.588859 1.236821 0.937680 27 1 0 -2.755825 1.064573 -1.407316 28 1 0 1.658361 2.484839 -0.841327 29 1 0 -1.167691 -1.562902 -1.610764 30 1 0 1.139479 -1.001754 -1.953673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533004 0.000000 3 C 2.680539 1.470825 0.000000 4 C 2.906338 2.461183 1.541000 0.000000 5 C 2.552349 2.784987 2.563098 1.538870 0.000000 6 C 1.520618 2.583429 3.130318 2.587159 1.541997 7 H 3.106397 2.902925 2.173205 1.106792 2.173747 8 H 3.467601 3.856207 3.507549 2.169923 1.106382 9 H 2.173051 3.309415 3.984911 3.505995 2.177759 10 C 2.112243 1.344409 2.624316 3.766437 3.877997 11 C 3.571477 2.641107 3.551224 4.905553 5.121406 12 C 4.147846 3.435917 4.237593 5.395415 5.288839 13 C 3.922818 3.802350 4.874937 5.741261 5.238915 14 C 2.704653 3.083106 4.253192 4.794672 4.050721 15 C 1.590039 2.110525 3.532368 4.181928 3.756593 16 H 4.189646 2.940661 3.430876 4.925732 5.433375 17 H 4.228842 3.370503 3.829307 4.893636 4.807052 18 H 4.758262 4.674572 5.598927 6.347376 5.702195 19 H 2.754181 3.027151 3.886613 4.213220 3.321588 20 H 2.151467 3.342638 3.802672 3.027357 2.171299 21 H 3.001510 3.008749 2.795952 2.167976 1.107519 22 H 3.979188 3.391766 2.175749 1.105562 2.173569 23 H 3.413690 2.112367 1.112081 2.186931 2.995977 24 H 3.269996 4.001082 5.203973 5.560156 4.608100 25 H 4.398309 4.400199 5.618975 6.548088 6.080424 26 H 5.222704 4.459241 5.179924 6.408913 6.361568 27 H 4.097575 3.402230 4.454935 5.796500 5.993100 28 H 3.400561 2.146728 1.107502 2.190357 3.501425 29 H 2.264486 2.963549 4.429855 5.077351 4.670868 30 H 1.110598 2.197292 3.260408 3.427378 3.286083 6 7 8 9 10 6 C 0.000000 7 H 2.830625 0.000000 8 H 2.171211 2.519090 0.000000 9 H 1.105720 3.880893 2.615244 0.000000 10 C 3.412291 4.243860 4.970384 3.831918 0.000000 11 C 4.810474 5.477509 6.226966 5.112580 1.468774 12 C 5.071098 6.171787 6.345684 5.081312 2.391756 13 C 4.695529 6.468546 6.214259 4.412098 2.777627 14 C 3.279480 5.430512 4.959144 2.908045 2.454511 15 C 2.767899 4.573754 4.734281 2.866471 1.536757 16 H 5.377162 5.496561 6.527171 5.818715 2.149502 17 H 4.900114 5.797279 5.819875 4.932208 2.708919 18 H 5.282088 7.166980 6.592719 4.828760 3.782293 19 H 2.881032 4.984158 4.175510 2.446226 2.802483 20 H 1.108409 2.871709 2.365578 1.764577 4.233250 21 H 2.170924 3.083531 1.771454 2.376689 3.864440 22 H 3.526774 1.771495 2.454443 4.327664 4.633859 23 H 3.774421 3.068886 3.922515 4.433909 2.884634 24 H 3.623082 6.116415 5.372419 2.979991 3.429218 25 H 5.336998 7.167251 7.059570 5.053340 3.210456 26 H 6.174016 7.193893 7.411654 6.153744 3.364482 27 H 5.470770 6.243710 7.090628 5.739580 2.134155 28 H 4.009676 2.404463 4.332667 4.953434 3.147798 29 H 3.476785 5.306763 5.581566 3.521370 2.262288 30 H 2.151039 3.263686 4.042236 2.873763 2.716472 11 12 13 14 15 11 C 0.000000 12 C 1.544364 0.000000 13 C 2.551218 1.541569 0.000000 14 C 3.058244 2.600526 1.547565 0.000000 15 C 2.650941 3.027952 2.539652 1.532935 0.000000 16 H 1.105302 2.199698 3.513885 4.039863 3.580439 17 H 2.174512 1.106989 2.179324 2.895851 3.440558 18 H 3.500196 2.169759 1.106156 2.173029 3.487001 19 H 3.506616 2.910220 2.181110 1.107211 2.173381 20 H 5.684893 6.085462 5.669498 4.210329 3.523664 21 H 4.901987 4.767576 4.726887 3.696157 3.799432 22 H 5.607297 5.982609 6.451691 5.614329 5.164959 23 H 3.435317 3.831668 4.666794 4.306753 3.929293 24 H 4.042863 3.536934 2.181324 1.103811 2.180735 25 H 2.836660 2.169459 1.106988 2.175108 2.841440 26 H 2.184997 1.104067 2.179840 3.541405 4.029061 27 H 1.108034 2.196217 2.885130 3.516113 2.986289 28 H 3.891920 4.842697 5.648509 5.148006 4.242527 29 H 3.133775 3.642134 2.993399 2.193690 1.096799 30 H 4.132506 4.955029 4.730774 3.561867 2.209428 16 17 18 19 20 16 H 0.000000 17 H 2.476347 0.000000 18 H 4.342857 2.482042 0.000000 19 H 4.306821 2.769683 2.467737 0.000000 20 H 6.232109 5.972997 6.289387 3.923200 0.000000 21 H 5.222902 4.139340 5.021188 2.765429 3.047260 22 H 5.480292 5.317554 6.951267 4.905369 3.942925 23 H 3.172545 3.193587 5.247126 3.816831 4.605154 24 H 5.074677 3.893533 2.510933 1.770675 4.398734 25 H 3.862707 3.084098 1.770806 3.084481 6.206699 26 H 2.573527 1.771863 2.501531 3.898382 7.185240 27 H 1.773133 3.095878 3.878371 4.214239 6.247417 28 H 3.529353 4.523039 6.446624 4.906712 4.504049 29 H 4.114530 4.277212 3.965677 3.073033 3.997303 30 H 4.708264 5.167257 5.644068 3.789097 2.233891 21 22 23 24 25 21 H 0.000000 22 H 2.512694 0.000000 23 H 2.814266 2.402843 0.000000 24 H 4.304255 6.405737 5.331853 0.000000 25 H 5.684111 7.338681 5.523107 2.466316 0.000000 26 H 5.792257 6.931109 4.678827 4.348095 2.475368 27 H 5.858468 6.571585 4.471475 4.322587 2.727681 28 H 3.855177 2.627795 1.769926 6.111633 6.288044 29 H 4.820572 6.111402 4.917814 2.433537 2.880898 30 H 3.950987 4.532650 4.173070 3.972994 5.011603 26 27 28 29 30 26 H 0.000000 27 H 2.494519 0.000000 28 H 5.679413 4.671461 0.000000 29 H 4.493893 3.076880 4.996281 0.000000 30 H 5.977318 4.443154 3.696335 2.399064 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6935501 0.7223662 0.6166024 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3098607078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000046 -0.000228 -0.000018 Rot= 1.000000 0.000090 0.000031 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.153925850036E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.62D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=9.33D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.46D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007187 0.000722663 -0.000094682 2 6 0.000520467 0.001051793 -0.000518531 3 6 0.002296666 0.000641285 -0.002778778 4 6 0.001029192 -0.001153188 -0.001327567 5 6 -0.001772081 0.000472675 0.001169918 6 6 -0.002235865 0.000009771 0.002027239 7 1 0.000061955 -0.000343780 -0.000072319 8 1 -0.000250736 -0.000026253 0.000257100 9 1 -0.000375967 0.000167214 0.000223973 10 6 0.000352288 0.001257484 0.000890489 11 6 -0.000152375 0.000318435 0.001705755 12 6 -0.001043926 -0.001862485 0.000623093 13 6 0.000014552 -0.001985391 -0.000864965 14 6 0.000978081 -0.000116118 -0.000452045 15 6 0.000163719 0.001203162 -0.000313626 16 1 -0.000066904 0.000027327 0.000292750 17 1 -0.000180451 -0.000188988 0.000134989 18 1 -0.000048318 -0.000272523 -0.000128524 19 1 0.000039756 0.000082736 -0.000028828 20 1 -0.000214395 -0.000203550 0.000336412 21 1 -0.000215965 0.000261932 -0.000004857 22 1 0.000182674 -0.000081428 -0.000216011 23 1 0.000296247 0.000297904 -0.000351528 24 1 0.000233688 -0.000023190 -0.000047760 25 1 0.000086234 -0.000166499 -0.000153708 26 1 -0.000126590 -0.000237788 0.000010278 27 1 0.000038596 0.000099157 0.000081667 28 1 0.000326472 -0.000148031 -0.000384584 29 1 -0.000020750 0.000175790 -0.000052730 30 1 0.000090923 0.000019885 0.000037381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778778 RMS 0.000770863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.004182382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.56063 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848160 -0.815094 -0.898203 2 6 0 0.539067 0.666927 -0.654629 3 6 0 1.471515 1.673253 -0.124176 4 6 0 2.786636 0.987311 0.294684 5 6 0 2.556064 -0.386719 0.948176 6 6 0 1.897306 -1.425180 0.018067 7 1 0 3.434458 0.867418 -0.594666 8 1 0 3.523864 -0.785445 1.306443 9 1 0 1.460038 -2.240400 0.623791 10 6 0 -0.790465 0.513127 -0.781557 11 6 0 -2.032193 1.273932 -0.589349 12 6 0 -2.591690 0.796446 0.768732 13 6 0 -2.664897 -0.741569 0.842910 14 6 0 -1.323386 -1.463772 0.573426 15 6 0 -0.721924 -1.022100 -0.765379 16 1 0 -1.862909 2.366193 -0.588662 17 1 0 -1.943442 1.177544 1.581128 18 1 0 -3.034367 -1.036115 1.843053 19 1 0 -0.614785 -1.240475 1.394443 20 1 0 2.682157 -1.901465 -0.602836 21 1 0 1.922327 -0.255396 1.846909 22 1 0 3.336877 1.641381 0.995810 23 1 0 1.005660 2.170869 0.754356 24 1 0 -1.481288 -2.556116 0.585966 25 1 0 -3.418375 -1.100333 0.115611 26 1 0 -3.593739 1.228003 0.938071 27 1 0 -2.754343 1.068476 -1.404324 28 1 0 1.670795 2.479845 -0.856487 29 1 0 -1.168486 -1.556328 -1.612846 30 1 0 1.142844 -1.001137 -1.952396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533380 0.000000 3 C 2.679470 1.470895 0.000000 4 C 2.903331 2.460773 1.541266 0.000000 5 C 2.551384 2.783422 2.563137 1.538888 0.000000 6 C 1.520679 2.583456 3.130785 2.586027 1.541903 7 H 3.100309 2.902943 2.173448 1.106793 2.173660 8 H 3.467093 3.855412 3.507706 2.170214 1.106333 9 H 2.173099 3.306826 3.984503 3.505180 2.177758 10 C 2.112551 1.344403 2.625757 3.765474 3.873107 11 C 3.571533 2.642743 3.556939 4.907624 5.116038 12 C 4.148289 3.441565 4.251554 5.402549 5.285022 13 C 3.921537 3.806819 4.886361 5.745327 5.234065 14 C 2.702238 3.084920 4.258996 4.793515 4.043589 15 C 1.589232 2.110729 3.533730 4.179887 3.753024 16 H 4.191217 2.943016 3.437193 4.929491 5.428418 17 H 4.232107 3.379673 3.849120 4.905585 4.805528 18 H 4.757873 4.680619 5.613701 6.354193 5.698723 19 H 2.752705 3.027913 3.892128 4.212145 3.313961 20 H 2.151973 3.345468 3.804389 3.026794 2.171633 21 H 3.000456 3.003628 2.794297 2.168122 1.107515 22 H 3.976841 3.391349 2.175995 1.105509 2.173736 23 H 3.416392 2.113005 1.111963 2.187232 2.997095 24 H 3.265004 4.001115 5.206815 5.554809 4.597575 25 H 4.394599 4.402025 5.626838 6.549235 6.074235 26 H 5.222702 4.464480 5.194557 6.417247 6.358263 27 H 4.096586 3.401445 4.456726 5.796176 5.987677 28 H 3.396335 2.146678 1.107512 2.190423 3.501100 29 H 2.264289 2.962563 4.428989 5.074619 4.668950 30 H 1.110303 2.197995 3.256190 3.421307 3.284513 6 7 8 9 10 6 C 0.000000 7 H 2.827415 0.000000 8 H 2.171373 2.520747 0.000000 9 H 1.105753 3.878337 2.615775 0.000000 10 C 3.408893 4.243869 4.965830 3.823831 0.000000 11 C 4.805738 5.481747 6.221320 5.100775 1.468896 12 C 5.064604 6.178863 6.339678 5.065564 2.393340 13 C 4.686298 6.469744 6.206251 4.394269 2.779686 14 C 3.268451 5.425492 4.949068 2.890180 2.455222 15 C 2.763445 4.568909 4.730240 2.859197 1.536842 16 H 5.374183 5.505312 6.522389 5.807987 2.149697 17 H 4.895782 5.809653 5.815515 4.917572 2.711658 18 H 5.272888 7.170188 6.584920 4.810050 3.784683 19 H 2.870389 4.979572 4.164518 2.428713 2.800172 20 H 1.108313 2.869274 2.366287 1.764387 4.233356 21 H 2.171102 3.083592 1.771433 2.376966 3.854699 22 H 3.525924 1.771484 2.453761 4.327718 4.633243 23 H 3.777397 3.068861 3.922492 4.436530 2.886729 24 H 3.607829 6.105656 5.357790 2.958464 3.430396 25 H 5.326491 7.165043 7.050667 5.035565 3.211553 26 H 6.167444 7.202420 7.406075 6.137528 3.365489 27 H 5.466201 6.244775 7.085277 5.729129 2.133791 28 H 4.008163 2.403951 4.332926 4.951399 3.151412 29 H 3.475077 5.300785 5.579844 3.518471 2.261987 30 H 2.152150 3.253678 4.041758 2.876304 2.720578 11 12 13 14 15 11 C 0.000000 12 C 1.544479 0.000000 13 C 2.552239 1.541542 0.000000 14 C 3.057691 2.599101 1.547207 0.000000 15 C 2.649443 3.025992 2.537801 1.532720 0.000000 16 H 1.105302 2.199488 3.514366 4.038584 3.579609 17 H 2.174429 1.107000 2.179095 2.894215 3.440441 18 H 3.501035 2.169886 1.106143 2.173085 3.485901 19 H 3.502387 2.906667 2.180838 1.107269 2.173476 20 H 5.684049 6.080574 5.659198 4.197564 3.519584 21 H 4.890033 4.758696 4.720911 3.690065 3.795253 22 H 5.610227 5.992778 6.459343 5.615909 5.164279 23 H 3.440726 3.850997 4.686484 4.320626 3.935632 24 H 4.044024 3.536392 2.181635 1.103769 2.180820 25 H 2.838239 2.169733 1.106979 2.175008 2.837800 26 H 2.184846 1.104092 2.179682 3.540215 4.026416 27 H 1.108105 2.196048 2.886923 3.517302 2.984876 28 H 3.903551 4.862505 5.662481 5.153823 4.242291 29 H 3.131119 3.637715 2.988949 2.193707 1.096822 30 H 4.136990 4.958083 4.730751 3.560352 2.210613 16 17 18 19 20 16 H 0.000000 17 H 2.475351 0.000000 18 H 4.342954 2.481734 0.000000 19 H 4.300997 2.765320 2.469289 0.000000 20 H 6.234639 5.970440 6.277726 3.910992 0.000000 21 H 5.208910 4.131359 5.017804 2.758993 3.047643 22 H 5.483947 5.332871 6.962726 4.907100 3.941584 23 H 3.173411 3.219853 5.271795 3.830512 4.608309 24 H 5.074891 3.891548 2.510523 1.770699 4.379052 25 H 3.864230 3.084135 1.770774 3.084666 6.194713 26 H 2.573357 1.771878 2.501623 3.895616 7.180169 27 H 1.773141 3.095542 3.879842 4.212132 6.246476 28 H 3.545661 4.549799 6.464367 4.912367 4.503673 29 H 4.113070 4.275054 3.961739 3.074108 3.995834 30 H 4.715213 5.172775 5.644090 3.787859 2.236379 21 22 23 24 25 21 H 0.000000 22 H 2.514574 0.000000 23 H 2.814376 2.402754 0.000000 24 H 4.297428 6.403255 5.343937 0.000000 25 H 5.677535 7.343375 5.539029 2.468369 0.000000 26 H 5.783896 6.943173 4.698641 4.348101 2.475548 27 H 5.847597 6.572048 4.473566 4.326615 2.730362 28 H 3.853980 2.628660 1.769940 6.113691 6.297801 29 H 4.818242 6.109723 4.921642 2.435611 2.873586 30 H 3.949486 4.526433 4.172164 3.968289 5.009113 26 27 28 29 30 26 H 0.000000 27 H 2.493361 0.000000 28 H 5.701129 4.676958 0.000000 29 H 4.487932 3.073763 4.992424 0.000000 30 H 5.979890 4.446543 3.687409 2.401203 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6942934 0.7225942 0.6165754 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3424222930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000049 -0.000220 -0.000026 Rot= 1.000000 0.000087 0.000032 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149563558921E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.61D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=9.26D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.62D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006076 0.000649718 -0.000063934 2 6 0.000514855 0.000967312 -0.000494816 3 6 0.002207609 0.000585825 -0.002715797 4 6 0.000990383 -0.001074221 -0.001271045 5 6 -0.001684470 0.000518994 0.001118669 6 6 -0.002067858 0.000055189 0.001920239 7 1 0.000060221 -0.000325920 -0.000065075 8 1 -0.000241463 -0.000015324 0.000249696 9 1 -0.000344243 0.000158543 0.000209717 10 6 0.000354157 0.001178817 0.000893536 11 6 -0.000086393 0.000338392 0.001697168 12 6 -0.001005225 -0.001777889 0.000606813 13 6 -0.000046076 -0.001887802 -0.000855933 14 6 0.000831155 -0.000166120 -0.000470739 15 6 0.000141101 0.001130580 -0.000279137 16 1 -0.000052680 0.000026409 0.000291600 17 1 -0.000176123 -0.000184983 0.000132729 18 1 -0.000051341 -0.000260295 -0.000126413 19 1 0.000027741 0.000064473 -0.000026764 20 1 -0.000197789 -0.000180718 0.000316794 21 1 -0.000207247 0.000255828 -0.000010060 22 1 0.000172321 -0.000075047 -0.000206301 23 1 0.000286434 0.000284298 -0.000347184 24 1 0.000207448 -0.000025540 -0.000056205 25 1 0.000075975 -0.000153471 -0.000149423 26 1 -0.000120777 -0.000224964 0.000007299 27 1 0.000042667 0.000107082 0.000082160 28 1 0.000310571 -0.000151232 -0.000374243 29 1 -0.000019092 0.000169684 -0.000051406 30 1 0.000084216 0.000012383 0.000038052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715797 RMS 0.000736513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.004367004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.73901 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848106 -0.813000 -0.898381 2 6 0 0.540769 0.670001 -0.656272 3 6 0 1.478815 1.675101 -0.133214 4 6 0 2.789901 0.983849 0.290499 5 6 0 2.550529 -0.384932 0.951837 6 6 0 1.890614 -1.424888 0.024370 7 1 0 3.437385 0.854658 -0.597793 8 1 0 3.514850 -0.786174 1.316461 9 1 0 1.446547 -2.234746 0.632387 10 6 0 -0.789278 0.516965 -0.778548 11 6 0 -2.032369 1.275092 -0.583663 12 6 0 -2.595012 0.790595 0.770757 13 6 0 -2.665156 -0.747762 0.840034 14 6 0 -1.320814 -1.464404 0.571811 15 6 0 -0.721474 -1.018409 -0.766259 16 1 0 -1.864694 2.367586 -0.577014 17 1 0 -1.950276 1.170315 1.586601 18 1 0 -3.036603 -1.046361 1.838229 19 1 0 -0.613798 -1.238211 1.393478 20 1 0 2.675174 -1.908631 -0.590944 21 1 0 1.913691 -0.245235 1.847104 22 1 0 3.343703 1.638795 0.987910 23 1 0 1.016453 2.182535 0.741389 24 1 0 -1.473507 -2.557460 0.583567 25 1 0 -3.415653 -1.106318 0.109571 26 1 0 -3.598611 1.219284 0.938377 27 1 0 -2.752648 1.072855 -1.401190 28 1 0 1.683195 2.474521 -0.871973 29 1 0 -1.169255 -1.549694 -1.614974 30 1 0 1.146103 -1.000777 -1.951032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533742 0.000000 3 C 2.678417 1.470968 0.000000 4 C 2.900460 2.460380 1.541527 0.000000 5 C 2.550449 2.781732 2.563131 1.538905 0.000000 6 C 1.520756 2.583392 3.131189 2.584870 1.541814 7 H 3.094479 2.903086 2.173697 1.106793 2.173580 8 H 3.466665 3.854514 3.507829 2.170513 1.106283 9 H 2.173187 3.304335 3.984229 3.504402 2.177759 10 C 2.112864 1.344395 2.627162 3.764487 3.868069 11 C 3.571598 2.644323 3.562488 4.909507 5.110419 12 C 4.148808 3.447329 4.265628 5.409739 5.281216 13 C 3.920377 3.811421 4.897956 5.749618 5.229485 14 C 2.700001 3.086966 4.265146 4.792812 4.036951 15 C 1.588469 2.110943 3.535111 4.177981 3.749553 16 H 4.192695 2.945221 3.443189 4.932804 5.422908 17 H 4.235519 3.389114 3.869268 4.917715 4.804056 18 H 4.757568 4.686792 5.628671 6.361239 5.695544 19 H 2.751470 3.029153 3.898359 4.211802 3.306977 20 H 2.152464 3.348029 3.805775 3.025978 2.171950 21 H 2.999253 2.998243 2.792573 2.168273 1.107511 22 H 3.974593 3.390919 2.176245 1.105456 2.173913 23 H 3.419126 2.113645 1.111845 2.187525 2.998260 24 H 3.260245 4.001376 5.210043 5.550081 4.587849 25 H 4.391087 4.403986 5.634807 6.550605 6.068371 26 H 5.222754 4.469797 5.209254 6.425594 6.354967 27 H 4.095693 3.400557 4.458222 5.795652 5.982104 28 H 3.392029 2.146615 1.107524 2.190489 3.500717 29 H 2.264060 2.961475 4.428000 5.071940 4.667116 30 H 1.110016 2.198711 3.251996 3.415446 3.283035 6 7 8 9 10 6 C 0.000000 7 H 2.824167 0.000000 8 H 2.171543 2.522439 0.000000 9 H 1.105780 3.875719 2.616142 0.000000 10 C 3.405480 4.243983 4.961124 3.815962 0.000000 11 C 4.800978 5.485907 6.215378 5.089262 1.469017 12 C 5.058291 6.186021 6.333594 5.050350 2.394973 13 C 4.677483 6.471175 6.198462 4.377252 2.781772 14 C 3.257994 5.420930 4.939448 2.873218 2.455977 15 C 2.759226 4.564304 4.726320 2.852368 1.536919 16 H 5.370928 5.513749 6.516974 5.797277 2.149868 17 H 4.891634 5.822209 5.811061 4.903404 2.714537 18 H 5.264108 7.173604 6.577346 4.792175 3.787080 19 H 2.860313 4.975676 4.154036 2.411921 2.798058 20 H 1.108220 2.866492 2.367099 1.764204 4.233337 21 H 2.171284 3.083655 1.771414 2.377376 3.844612 22 H 3.525057 1.771469 2.453102 4.327807 4.632538 23 H 3.780447 3.068808 3.922490 4.439508 2.888772 24 H 3.593429 6.095492 5.343996 2.938238 3.431561 25 H 5.316504 7.163094 7.042084 5.018732 3.212732 26 H 6.161059 7.210965 7.400415 6.121893 3.366517 27 H 5.461761 6.245764 7.079771 5.719169 2.133429 28 H 4.006475 2.403397 4.333166 4.949373 3.154977 29 H 3.473589 5.294969 5.578271 3.516013 2.261652 30 H 2.153225 3.244051 4.041476 2.878714 2.724694 11 12 13 14 15 11 C 0.000000 12 C 1.544590 0.000000 13 C 2.553286 1.541513 0.000000 14 C 3.057166 2.597726 1.546859 0.000000 15 C 2.648004 3.024079 2.536005 1.532498 0.000000 16 H 1.105307 2.199262 3.514848 4.037295 3.578788 17 H 2.174343 1.107011 2.178861 2.892709 3.440409 18 H 3.501884 2.170002 1.106132 2.173132 3.484818 19 H 3.498302 2.903281 2.180575 1.107325 2.173561 20 H 5.683054 6.075765 5.649287 4.185363 3.515744 21 H 4.877644 4.749723 4.715142 3.684395 3.790984 22 H 5.612866 6.002910 6.467140 5.617891 5.163671 23 H 3.445945 3.870535 4.706444 4.334944 3.942009 24 H 4.045145 3.535857 2.181927 1.103732 2.180885 25 H 2.839923 2.170000 1.106971 2.174912 2.834326 26 H 2.184682 1.104120 2.179514 3.539055 4.023800 27 H 1.108175 2.195877 2.888838 3.518603 2.983653 28 H 3.914992 4.882338 5.676463 5.159817 4.241953 29 H 3.128575 3.633380 2.984607 2.193690 1.096854 30 H 4.141491 4.961158 4.730724 3.558843 2.211751 16 17 18 19 20 16 H 0.000000 17 H 2.474271 0.000000 18 H 4.343018 2.481346 0.000000 19 H 4.295271 2.761243 2.470747 0.000000 20 H 6.236716 5.967948 6.266481 3.899325 0.000000 21 H 5.194168 4.123334 5.014708 2.753177 3.048085 22 H 5.487032 5.348282 6.974339 4.909528 3.940043 23 H 3.173869 3.246607 5.296800 3.845055 4.611302 24 H 5.075042 3.889690 2.510152 1.770726 4.360277 25 H 3.865861 3.084154 1.770743 3.084834 6.183252 26 H 2.573223 1.771892 2.501747 3.893007 7.175170 27 H 1.773149 3.095190 3.881436 4.210210 6.245559 28 H 3.561735 4.576860 6.482152 4.918620 4.502779 29 H 4.111700 4.273000 3.957896 3.075115 3.994635 30 H 4.722149 5.178421 5.644076 3.786736 2.238771 21 22 23 24 25 21 H 0.000000 22 H 2.516489 0.000000 23 H 2.814553 2.402606 0.000000 24 H 4.291390 6.401371 5.356525 0.000000 25 H 5.671190 7.348198 5.555116 2.470306 0.000000 26 H 5.775472 6.955154 4.718631 4.348075 2.475646 27 H 5.836394 6.572183 4.475284 4.330663 2.733271 28 H 3.852736 2.629617 1.769954 6.115897 6.307463 29 H 4.815823 6.108048 4.925374 2.437569 2.866521 30 H 3.947894 4.520416 4.171261 3.963560 5.006679 26 27 28 29 30 26 H 0.000000 27 H 2.492122 0.000000 28 H 5.722802 4.682034 0.000000 29 H 4.482033 3.070928 4.988269 0.000000 30 H 5.982446 4.450003 3.678387 2.403149 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6950641 0.7227817 0.6165102 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3710711819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000051 -0.000211 -0.000035 Rot= 1.000000 0.000084 0.000033 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145397342111E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.71D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=9.20D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.05D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.81D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005362 0.000580946 -0.000034970 2 6 0.000507703 0.000886875 -0.000470538 3 6 0.002117956 0.000533664 -0.002650681 4 6 0.000950960 -0.000996204 -0.001214230 5 6 -0.001597424 0.000560347 0.001066088 6 6 -0.001905965 0.000095253 0.001815845 7 1 0.000058629 -0.000308065 -0.000057997 8 1 -0.000232037 -0.000005019 0.000241712 9 1 -0.000314174 0.000149881 0.000196260 10 6 0.000354980 0.001101998 0.000894726 11 6 -0.000025466 0.000355238 0.001684828 12 6 -0.000963594 -0.001693846 0.000591136 13 6 -0.000104449 -0.001791497 -0.000849468 14 6 0.000692281 -0.000212820 -0.000485396 15 6 0.000120457 0.001059464 -0.000244567 16 1 -0.000039486 0.000025286 0.000289565 17 1 -0.000170962 -0.000181157 0.000130099 18 1 -0.000054841 -0.000248379 -0.000124859 19 1 0.000016470 0.000047403 -0.000024641 20 1 -0.000181612 -0.000159563 0.000297727 21 1 -0.000198341 0.000249248 -0.000014963 22 1 0.000161992 -0.000068717 -0.000196424 23 1 0.000276485 0.000270970 -0.000342612 24 1 0.000182554 -0.000027796 -0.000063624 25 1 0.000066446 -0.000140542 -0.000145903 26 1 -0.000114582 -0.000212005 0.000005074 27 1 0.000046264 0.000113927 0.000082724 28 1 0.000294872 -0.000154012 -0.000363590 29 1 -0.000017431 0.000163522 -0.000049844 30 1 0.000077676 0.000005601 0.000038520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650681 RMS 0.000703304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.004574912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 8.91738 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848055 -0.811044 -0.898468 2 6 0 0.542524 0.672942 -0.657907 3 6 0 1.486146 1.676856 -0.142448 4 6 0 2.793182 0.980496 0.286316 5 6 0 2.545035 -0.382924 0.955484 6 6 0 1.884164 -1.424455 0.030608 7 1 0 3.440390 0.842034 -0.600779 8 1 0 3.505821 -0.786529 1.326619 9 1 0 1.433665 -2.229134 0.640807 10 6 0 -0.788036 0.520718 -0.775395 11 6 0 -2.032345 1.276361 -0.577757 12 6 0 -2.598341 0.784761 0.772826 13 6 0 -2.665627 -0.753914 0.837039 14 6 0 -1.318594 -1.465225 0.570075 15 6 0 -0.721073 -1.014790 -0.767059 16 1 0 -1.866027 2.369016 -0.564916 17 1 0 -1.957193 1.162906 1.592235 18 1 0 -3.039100 -1.056605 1.833234 19 1 0 -0.613238 -1.236533 1.392546 20 1 0 2.668479 -1.915264 -0.579239 21 1 0 1.905010 -0.234867 1.847123 22 1 0 3.350418 1.636347 0.980045 23 1 0 1.027325 2.194233 0.728037 24 1 0 -1.466369 -2.558935 0.580761 25 1 0 -3.413184 -1.112050 0.103375 26 1 0 -3.603448 1.210695 0.938621 27 1 0 -2.750745 1.077702 -1.397906 28 1 0 1.695544 2.468861 -0.887777 29 1 0 -1.169994 -1.543009 -1.617140 30 1 0 1.149248 -1.000671 -1.949581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534090 0.000000 3 C 2.677382 1.471042 0.000000 4 C 2.897731 2.460001 1.541784 0.000000 5 C 2.549543 2.779916 2.563083 1.538921 0.000000 6 C 1.520848 2.583239 3.131533 2.583697 1.541730 7 H 3.088930 2.903358 2.173952 1.106791 2.173508 8 H 3.466314 3.853508 3.507921 2.170821 1.106231 9 H 2.173312 3.301943 3.984093 3.503665 2.177763 10 C 2.113180 1.344383 2.628533 3.763476 3.862885 11 C 3.571668 2.645844 3.567867 4.911199 5.104554 12 C 4.149393 3.453192 4.279789 5.416967 5.277421 13 C 3.919338 3.816152 4.909710 5.754135 5.225195 14 C 2.697951 3.089249 4.271643 4.792575 4.030825 15 C 1.587747 2.111168 3.536511 4.176212 3.746181 16 H 4.194076 2.947275 3.448859 4.935667 5.416850 17 H 4.239044 3.398792 3.889711 4.929986 4.802615 18 H 4.757360 4.693096 5.643845 6.368536 5.692702 19 H 2.750484 3.030881 3.905311 4.212204 3.300661 20 H 2.152941 3.350326 3.806839 3.024923 2.172251 21 H 2.997900 2.992601 2.790793 2.168427 1.107507 22 H 3.972450 3.390472 2.176497 1.105402 2.174098 23 H 3.421892 2.114284 1.111728 2.187813 2.999486 24 H 3.255733 4.001872 5.213665 5.545993 4.578952 25 H 4.387761 4.406060 5.642859 6.552190 6.062845 26 H 5.222854 4.475172 5.223982 6.433924 6.351674 27 H 4.094895 3.399567 4.459418 5.794927 5.976384 28 H 3.387644 2.146537 1.107536 2.190556 3.500275 29 H 2.263798 2.960284 4.426887 5.069318 4.665365 30 H 1.109736 2.199435 3.247827 3.409806 3.281651 6 7 8 9 10 6 C 0.000000 7 H 2.820897 0.000000 8 H 2.171719 2.524156 0.000000 9 H 1.105803 3.873055 2.616347 0.000000 10 C 3.402057 4.244211 4.956265 3.808316 0.000000 11 C 4.796203 5.489991 6.209142 5.078052 1.469136 12 C 5.052166 6.193250 6.327435 5.035679 2.396646 13 C 4.669107 6.472852 6.190922 4.361075 2.783878 14 C 3.248130 5.416852 4.930311 2.857183 2.456777 15 C 2.755242 4.559959 4.722522 2.845981 1.536990 16 H 5.367402 5.521868 6.510923 5.786598 2.150017 17 H 4.887652 5.834910 5.806494 4.889690 2.717537 18 H 5.255788 7.177259 6.570052 4.775180 3.789483 19 H 2.850826 4.972493 4.144091 2.395868 2.796150 20 H 1.108132 2.863390 2.368011 1.764027 4.233200 21 H 2.171469 3.083720 1.771397 2.377911 3.834190 22 H 3.524179 1.771449 2.452467 4.327928 4.631738 23 H 3.783580 3.068725 3.922522 4.442847 2.890761 24 H 3.579914 6.085960 5.331078 2.919344 3.432718 25 H 5.307051 7.161407 7.033840 5.002865 3.213964 26 H 6.154868 7.219510 7.394670 6.106851 3.367561 27 H 5.457457 6.246688 7.074109 5.709711 2.133068 28 H 4.004612 2.402795 4.333384 4.947353 3.158491 29 H 3.472320 5.289335 5.576846 3.513990 2.261281 30 H 2.154262 3.234836 4.041383 2.880993 2.728810 11 12 13 14 15 11 C 0.000000 12 C 1.544699 0.000000 13 C 2.554351 1.541483 0.000000 14 C 3.056674 2.596401 1.546522 0.000000 15 C 2.646628 3.022212 2.534261 1.532270 0.000000 16 H 1.105316 2.199023 3.515327 4.036000 3.577978 17 H 2.174255 1.107021 2.178623 2.891314 3.440439 18 H 3.502737 2.170107 1.106123 2.173173 3.483751 19 H 3.494366 2.900055 2.180324 1.107378 2.173636 20 H 5.681920 6.071047 5.639793 4.173753 3.512149 21 H 4.864835 4.740668 4.709608 3.679165 3.786626 22 H 5.615200 6.012975 6.475075 5.620276 5.163132 23 H 3.450967 3.890254 4.726663 4.349704 3.948422 24 H 4.046231 3.535329 2.182201 1.103699 2.180933 25 H 2.841683 2.170259 1.106962 2.174821 2.831003 26 H 2.184509 1.104150 2.179338 3.537928 4.021221 27 H 1.108245 2.195704 2.890855 3.520013 2.982627 28 H 3.926236 4.902168 5.690438 5.165985 4.241514 29 H 3.126150 3.629135 2.980367 2.193637 1.096897 30 H 4.145999 4.964241 4.730688 3.557348 2.212839 16 17 18 19 20 16 H 0.000000 17 H 2.473117 0.000000 18 H 4.343052 2.480894 0.000000 19 H 4.289653 2.757426 2.472122 0.000000 20 H 6.238349 5.965507 6.255700 3.888223 0.000000 21 H 5.178693 4.115259 5.011953 2.748008 3.048581 22 H 5.489536 5.363735 6.986119 4.912653 3.938318 23 H 3.173919 3.273809 5.322145 3.860463 4.614143 24 H 5.075136 3.887942 2.509815 1.770756 4.342451 25 H 3.867574 3.084159 1.770713 3.084989 6.172336 26 H 2.573123 1.771906 2.501893 3.890544 7.170257 27 H 1.773158 3.094822 3.883128 4.208473 6.244682 28 H 3.577569 4.604179 6.499975 4.925474 4.501372 29 H 4.110423 4.271036 3.954141 3.076055 3.993706 30 H 4.729056 5.184159 5.644030 3.785736 2.241067 21 22 23 24 25 21 H 0.000000 22 H 2.518426 0.000000 23 H 2.814820 2.402395 0.000000 24 H 4.286159 6.400098 5.369619 0.000000 25 H 5.665094 7.353131 5.571340 2.472137 0.000000 26 H 5.766987 6.967004 4.738751 4.348021 2.475678 27 H 5.824870 6.571980 4.476616 4.334729 2.736363 28 H 3.851454 2.630674 1.769969 6.118254 6.316994 29 H 4.813315 6.106373 4.929000 2.439408 2.859685 30 H 3.946212 4.514612 4.170361 3.958821 5.004279 26 27 28 29 30 26 H 0.000000 27 H 2.490813 0.000000 28 H 5.744392 4.686688 0.000000 29 H 4.476215 3.068382 4.983812 0.000000 30 H 5.984979 4.453530 3.669267 2.404897 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6958630 0.7229280 0.6164066 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3957399050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000053 -0.000202 -0.000044 Rot= 1.000000 0.000081 0.000034 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141420186454E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.70D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.58D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=9.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.05D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.87D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.90D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004983 0.000516248 -0.000007943 2 6 0.000499079 0.000810420 -0.000446157 3 6 0.002027849 0.000484497 -0.002583442 4 6 0.000911072 -0.000919416 -0.001157352 5 6 -0.001511047 0.000596715 0.001012637 6 6 -0.001750770 0.000130263 0.001714625 7 1 0.000057163 -0.000290288 -0.000051131 8 1 -0.000222459 0.000004617 0.000233191 9 1 -0.000285809 0.000141335 0.000183613 10 6 0.000354707 0.001027263 0.000893726 11 6 0.000030442 0.000369127 0.001668956 12 6 -0.000919578 -0.001610663 0.000576061 13 6 -0.000160020 -0.001696723 -0.000845001 14 6 0.000561889 -0.000255858 -0.000496393 15 6 0.000101651 0.000990059 -0.000210481 16 1 -0.000027304 0.000023975 0.000286719 17 1 -0.000165086 -0.000177462 0.000127138 18 1 -0.000058664 -0.000236778 -0.000123773 19 1 0.000005967 0.000031579 -0.000022524 20 1 -0.000165973 -0.000140072 0.000279303 21 1 -0.000189250 0.000242230 -0.000019501 22 1 0.000151728 -0.000062439 -0.000186446 23 1 0.000266402 0.000257861 -0.000337772 24 1 0.000159085 -0.000029904 -0.000070048 25 1 0.000057656 -0.000127782 -0.000143006 26 1 -0.000108105 -0.000199007 0.000003543 27 1 0.000049400 0.000119749 0.000083344 28 1 0.000279388 -0.000156353 -0.000352603 29 1 -0.000015780 0.000157323 -0.000048085 30 1 0.000071351 -0.000000515 0.000038803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583442 RMS 0.000671266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.004806674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.09576 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848004 -0.809227 -0.898463 2 6 0 0.544329 0.675746 -0.659531 3 6 0 1.493496 1.678518 -0.151871 4 6 0 2.796474 0.977264 0.282141 5 6 0 2.539596 -0.380697 0.959107 6 6 0 1.877966 -1.423884 0.036777 7 1 0 3.443478 0.829579 -0.603610 8 1 0 3.496794 -0.786504 1.336890 9 1 0 1.421401 -2.223573 0.649055 10 6 0 -0.786740 0.524379 -0.772100 11 6 0 -2.032122 1.277736 -0.571633 12 6 0 -2.601665 0.778952 0.774939 13 6 0 -2.666319 -0.760014 0.833915 14 6 0 -1.316735 -1.466239 0.568223 15 6 0 -0.720718 -1.011252 -0.767773 16 1 0 -1.866905 2.370477 -0.552378 17 1 0 -1.964161 1.155310 1.598020 18 1 0 -3.041891 -1.066840 1.828046 19 1 0 -0.613109 -1.235444 1.391656 20 1 0 2.662087 -1.921371 -0.567731 21 1 0 1.896306 -0.224311 1.846963 22 1 0 3.357000 1.634053 0.972237 23 1 0 1.038258 2.205953 0.714298 24 1 0 -1.459886 -2.560547 0.577558 25 1 0 -3.410966 -1.117502 0.096995 26 1 0 -3.608228 1.202262 0.938824 27 1 0 -2.748638 1.083012 -1.394462 28 1 0 1.707825 2.462865 -0.903888 29 1 0 -1.170700 -1.536282 -1.619335 30 1 0 1.152272 -1.000817 -1.948046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534423 0.000000 3 C 2.676366 1.471117 0.000000 4 C 2.895153 2.459637 1.542036 0.000000 5 C 2.548663 2.777976 2.562999 1.538937 0.000000 6 C 1.520953 2.582999 3.131821 2.582513 1.541651 7 H 3.083684 2.903766 2.174211 1.106788 2.173443 8 H 3.466036 3.852392 3.507984 2.171134 1.106178 9 H 2.173469 3.299652 3.984093 3.502972 2.177771 10 C 2.113495 1.344369 2.629866 3.762440 3.857557 11 C 3.571745 2.647303 3.573067 4.912693 5.098448 12 C 4.150037 3.459138 4.294012 5.424213 5.273639 13 C 3.918421 3.821001 4.921613 5.758880 5.221217 14 C 2.696094 3.091769 4.278484 4.792811 4.025230 15 C 1.587068 2.111403 3.537928 4.174585 3.742908 16 H 4.195358 2.949176 3.454201 4.938073 5.410249 17 H 4.242653 3.408671 3.910404 4.942356 4.801183 18 H 4.757258 4.699534 5.659222 6.376103 5.690242 19 H 2.749756 3.033097 3.912983 4.213355 3.295033 20 H 2.153403 3.352364 3.807590 3.023645 2.172536 21 H 2.996402 2.986713 2.788970 2.168583 1.107505 22 H 3.970415 3.390005 2.176751 1.105347 2.174290 23 H 3.424690 2.114924 1.111611 2.188094 3.000783 24 H 3.251479 4.002607 5.217682 5.542561 4.570907 25 H 4.384609 4.408223 5.650965 6.553978 6.057665 26 H 5.222999 4.480589 5.238704 6.442209 6.348378 27 H 4.094194 3.398474 4.460309 5.794001 5.970524 28 H 3.383180 2.146445 1.107549 2.190623 3.499776 29 H 2.263500 2.958989 4.425644 5.066754 4.663693 30 H 1.109464 2.200167 3.243688 3.404400 3.280359 6 7 8 9 10 6 C 0.000000 7 H 2.817626 0.000000 8 H 2.171901 2.525888 0.000000 9 H 1.105820 3.870362 2.616399 0.000000 10 C 3.398627 4.244559 4.951254 3.800896 0.000000 11 C 4.791420 5.494002 6.202617 5.067156 1.469255 12 C 5.046233 6.200541 6.321206 5.021560 2.398352 13 C 4.661189 6.474790 6.183660 4.345761 2.785995 14 C 3.238880 5.413280 4.921682 2.842090 2.457625 15 C 2.751496 4.555890 4.718849 2.840035 1.537055 16 H 5.363613 5.529661 6.504240 5.775959 2.150143 17 H 4.883817 5.847720 5.801799 4.876415 2.720637 18 H 5.247964 7.181182 6.563096 4.759100 3.791892 19 H 2.841947 4.970041 4.134713 2.380565 2.794452 20 H 1.108047 2.859998 2.369017 1.763858 4.232950 21 H 2.171655 3.083785 1.771383 2.378564 3.823449 22 H 3.523295 1.771426 2.451859 4.328079 4.630839 23 H 3.786801 3.068610 3.922604 4.446544 2.892696 24 H 3.567311 6.077096 5.319069 2.901806 3.433871 25 H 5.298141 7.159984 7.025956 4.987979 3.215223 26 H 6.148874 7.228039 7.388842 6.092411 3.368617 27 H 5.453297 6.247558 7.068296 5.700763 2.132710 28 H 4.002576 2.402140 4.333578 4.945338 3.161954 29 H 3.471269 5.283903 5.575566 3.512399 2.260875 30 H 2.155258 3.226063 4.041475 2.883140 2.732918 11 12 13 14 15 11 C 0.000000 12 C 1.544805 0.000000 13 C 2.555425 1.541452 0.000000 14 C 3.056215 2.595122 1.546197 0.000000 15 C 2.645319 3.020389 2.532566 1.532036 0.000000 16 H 1.105328 2.198772 3.515800 4.034703 3.577182 17 H 2.174167 1.107032 2.178382 2.890011 3.440511 18 H 3.503589 2.170203 1.106116 2.173210 3.482702 19 H 3.490584 2.896979 2.180087 1.107428 2.173701 20 H 5.680660 6.066432 5.630744 4.162758 3.508804 21 H 4.851628 4.731545 4.704338 3.674396 3.782186 22 H 5.617217 6.022941 6.483137 5.623063 5.162660 23 H 3.455783 3.910122 4.747121 4.364897 3.954862 24 H 4.047285 3.534809 2.182457 1.103671 2.180963 25 H 2.843491 2.170510 1.106954 2.174736 2.827816 26 H 2.184328 1.104182 2.179156 3.536832 4.018684 27 H 1.108314 2.195531 2.892955 3.521528 2.981801 28 H 3.937274 4.921964 5.704388 5.172323 4.240971 29 H 3.123847 3.624985 2.976223 2.193546 1.096949 30 H 4.150504 4.967321 4.730638 3.555872 2.213876 16 17 18 19 20 16 H 0.000000 17 H 2.471903 0.000000 18 H 4.343059 2.480396 0.000000 19 H 4.284150 2.753840 2.473428 0.000000 20 H 6.239548 5.963105 6.245426 3.877706 0.000000 21 H 5.162511 4.107132 5.009591 2.743512 3.049127 22 H 5.491444 5.379178 6.998074 4.916471 3.936425 23 H 3.173564 3.301415 5.347825 3.876731 4.616841 24 H 5.075177 3.886288 2.509507 1.770787 4.325609 25 H 3.869342 3.084152 1.770684 3.085135 6.161983 26 H 2.573056 1.771919 2.502054 3.888213 7.165447 27 H 1.773168 3.094443 3.884896 4.206920 6.243857 28 H 3.593158 4.631709 6.517828 4.932924 4.499460 29 H 4.109241 4.269148 3.950465 3.076927 3.993047 30 H 4.735921 5.189955 5.643956 3.784869 2.243263 21 22 23 24 25 21 H 0.000000 22 H 2.520375 0.000000 23 H 2.815201 2.402117 0.000000 24 H 4.281754 6.399440 5.383210 0.000000 25 H 5.659268 7.358156 5.587666 2.473870 0.000000 26 H 5.758447 6.978679 4.758954 4.347944 2.475660 27 H 5.813040 6.571433 4.477550 4.338810 2.739595 28 H 3.850145 2.631834 1.769985 6.120763 6.326358 29 H 4.810718 6.104698 4.932510 2.441124 2.853061 30 H 3.944444 4.509037 4.169466 3.954087 5.001895 26 27 28 29 30 26 H 0.000000 27 H 2.489445 0.000000 28 H 5.765858 4.690919 0.000000 29 H 4.470497 3.066131 4.979050 0.000000 30 H 5.987482 4.457119 3.660054 2.406444 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6966907 0.7230323 0.6162648 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4163854545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000056 -0.000193 -0.000053 Rot= 1.000000 0.000078 0.000035 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137624999966E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.56D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=9.06D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.51D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004868 0.000455560 0.000017009 2 6 0.000489056 0.000737908 -0.000422067 3 6 0.001937454 0.000438104 -0.002514098 4 6 0.000870847 -0.000844153 -0.001100667 5 6 -0.001425510 0.000628092 0.000958753 6 6 -0.001602845 0.000160501 0.001617079 7 1 0.000055801 -0.000272666 -0.000044520 8 1 -0.000212741 0.000013541 0.000224181 9 1 -0.000259205 0.000133004 0.000171785 10 6 0.000353304 0.000954835 0.000890273 11 6 0.000081402 0.000380197 0.001649756 12 6 -0.000873693 -0.001528637 0.000561551 13 6 -0.000212249 -0.001603717 -0.000841956 14 6 0.000440353 -0.000294959 -0.000504090 15 6 0.000084572 0.000922600 -0.000177392 16 1 -0.000016118 0.000022494 0.000283130 17 1 -0.000158610 -0.000173852 0.000123880 18 1 -0.000062652 -0.000225492 -0.000123072 19 1 -0.000003741 0.000017033 -0.000020471 20 1 -0.000150979 -0.000122233 0.000261605 21 1 -0.000179984 0.000234817 -0.000023618 22 1 0.000141575 -0.000056228 -0.000176435 23 1 0.000256192 0.000244933 -0.000332622 24 1 0.000137102 -0.000031816 -0.000075513 25 1 0.000049609 -0.000115261 -0.000140594 26 1 -0.000101433 -0.000186070 0.000002636 27 1 0.000052092 0.000124599 0.000084002 28 1 0.000264137 -0.000158229 -0.000341272 29 1 -0.000014153 0.000151105 -0.000046169 30 1 0.000065287 -0.000006010 0.000038918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514098 RMS 0.000640419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.005062341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.27414 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847954 -0.807553 -0.898364 2 6 0 0.546180 0.678411 -0.661141 3 6 0 1.500851 1.680083 -0.161477 4 6 0 2.799770 0.974166 0.277984 5 6 0 2.534223 -0.378251 0.962695 6 6 0 1.872027 -1.423182 0.042872 7 1 0 3.446651 0.817325 -0.606276 8 1 0 3.487793 -0.786093 1.347243 9 1 0 1.409756 -2.218072 0.657138 10 6 0 -0.785391 0.527941 -0.768663 11 6 0 -2.031698 1.279216 -0.565295 12 6 0 -2.604970 0.773177 0.777101 13 6 0 -2.667239 -0.766053 0.830650 14 6 0 -1.315239 -1.467446 0.566258 15 6 0 -0.720410 -1.007800 -0.768396 16 1 0 -1.867326 2.371964 -0.539416 17 1 0 -1.971147 1.147519 1.603948 18 1 0 -3.045005 -1.077061 1.822641 19 1 0 -0.613416 -1.234945 1.390811 20 1 0 2.656010 -1.926965 -0.556429 21 1 0 1.887602 -0.213586 1.846624 22 1 0 3.363430 1.631925 0.964506 23 1 0 1.049232 2.217683 0.700176 24 1 0 -1.454069 -2.562299 0.573968 25 1 0 -3.408996 -1.122649 0.090403 26 1 0 -3.612925 1.194012 0.939008 27 1 0 -2.746333 1.088777 -1.390849 28 1 0 1.720018 2.456530 -0.920288 29 1 0 -1.171371 -1.529522 -1.621553 30 1 0 1.155172 -1.001211 -1.946430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534742 0.000000 3 C 2.675371 1.471193 0.000000 4 C 2.892732 2.459288 1.542282 0.000000 5 C 2.547812 2.775913 2.562881 1.538953 0.000000 6 C 1.521068 2.582673 3.132058 2.581329 1.541577 7 H 3.078761 2.904314 2.174474 1.106784 2.173384 8 H 3.465827 3.851165 3.508020 2.171452 1.106123 9 H 2.173654 3.297460 3.984225 3.502325 2.177782 10 C 2.113808 1.344352 2.631162 3.761378 3.852094 11 C 3.571825 2.648698 3.578081 4.913985 5.092110 12 C 4.150732 3.465150 4.308268 5.431457 5.269871 13 C 3.917626 3.825961 4.933647 5.763852 5.217570 14 C 2.694435 3.094526 4.285663 4.793524 4.020182 15 C 1.586429 2.111649 3.539360 4.173100 3.739739 16 H 4.196537 2.950923 3.459213 4.940017 5.403115 17 H 4.246316 3.418717 3.931300 4.954783 4.799743 18 H 4.757271 4.706109 5.674802 6.383956 5.688201 19 H 2.749288 3.035803 3.921366 4.215257 3.290112 20 H 2.153850 3.354152 3.808042 3.022164 2.172806 21 H 2.994766 2.980597 2.787118 2.168740 1.107503 22 H 3.968495 3.389515 2.177006 1.105293 2.174487 23 H 3.427520 2.115562 1.111494 2.188370 3.002164 24 H 3.247492 4.003585 5.222092 5.539796 4.563732 25 H 4.381617 4.410448 5.659095 6.555959 6.052841 26 H 5.223183 4.486031 5.253384 6.450422 6.345077 27 H 4.093593 3.397280 4.460894 5.792874 5.964529 28 H 3.378641 2.146336 1.107564 2.190690 3.499220 29 H 2.263165 2.957590 4.424269 5.064252 4.662101 30 H 1.109202 2.200902 3.239582 3.399240 3.279157 6 7 8 9 10 6 C 0.000000 7 H 2.814374 0.000000 8 H 2.172088 2.527624 0.000000 9 H 1.105834 3.867660 2.616304 0.000000 10 C 3.395194 4.245032 4.946094 3.793702 0.000000 11 C 4.786636 5.497938 6.195811 5.056577 1.469371 12 C 5.040495 6.207882 6.314915 5.007993 2.400082 13 C 4.653746 6.476998 6.176706 4.331323 2.788113 14 C 3.230257 5.410232 4.913583 2.827950 2.458521 15 C 2.747987 4.552116 4.715300 2.834523 1.537115 16 H 5.359567 5.537122 6.496931 5.765366 2.150246 17 H 4.880107 5.860602 5.796962 4.863554 2.723817 18 H 5.240667 7.185397 6.556532 4.743965 3.794304 19 H 2.833691 4.968331 4.125928 2.366019 2.792968 20 H 1.107965 2.856349 2.370110 1.763699 4.232594 21 H 2.171840 3.083850 1.771371 2.379324 3.812412 22 H 3.522409 1.771399 2.451279 4.328255 4.629835 23 H 3.790110 3.068459 3.922747 4.450590 2.894574 24 H 3.555639 6.068929 5.308000 2.885638 3.435022 25 H 5.289782 7.158824 7.018449 4.974085 3.216480 26 H 6.143083 7.236534 7.382931 6.078578 3.369680 27 H 5.449288 6.248383 7.062337 5.692326 2.132356 28 H 4.000368 2.401428 4.333743 4.943323 3.165363 29 H 3.470431 5.278693 5.574428 3.511232 2.260432 30 H 2.156215 3.217757 4.041742 2.885157 2.737010 11 12 13 14 15 11 C 0.000000 12 C 1.544908 0.000000 13 C 2.556501 1.541419 0.000000 14 C 3.055794 2.593887 1.545885 0.000000 15 C 2.644081 3.018609 2.530915 1.531796 0.000000 16 H 1.105345 2.198512 3.516261 4.033409 3.576402 17 H 2.174080 1.107042 2.178139 2.888781 3.440604 18 H 3.504436 2.170292 1.106110 2.173244 3.481668 19 H 3.486958 2.894042 2.179869 1.107474 2.173757 20 H 5.679285 6.061929 5.622160 4.152397 3.505711 21 H 4.838049 4.722371 4.699362 3.670108 3.777676 22 H 5.618905 6.032775 6.491316 5.626246 5.162252 23 H 3.460385 3.930103 4.767794 4.380506 3.961322 24 H 4.048310 3.534294 2.182698 1.103647 2.180978 25 H 2.845320 2.170753 1.106946 2.174659 2.824752 26 H 2.184140 1.104215 2.178972 3.535769 4.016198 27 H 1.108382 2.195357 2.895117 3.523148 2.981181 28 H 3.948095 4.941693 5.718291 5.178821 4.240323 29 H 3.121674 3.620935 2.972172 2.193416 1.097012 30 H 4.154999 4.970386 4.730570 3.554421 2.214862 16 17 18 19 20 16 H 0.000000 17 H 2.470639 0.000000 18 H 4.343042 2.479869 0.000000 19 H 4.278769 2.750453 2.474677 0.000000 20 H 6.240325 5.960726 6.235694 3.867788 0.000000 21 H 5.145653 4.098956 5.007672 2.739714 3.049719 22 H 5.492745 5.394557 7.010210 4.920974 3.934385 23 H 3.172807 3.329376 5.373829 3.893843 4.619405 24 H 5.075171 3.884711 2.509222 1.770819 4.309779 25 H 3.871142 3.084136 1.770655 3.085278 6.152204 26 H 2.573019 1.771932 2.502222 3.886002 7.160753 27 H 1.773178 3.094055 3.886718 4.205549 6.243097 28 H 3.608497 4.659396 6.535699 4.940959 4.497055 29 H 4.108159 4.267323 3.946860 3.077731 3.992655 30 H 4.742730 5.195776 5.643858 3.784139 2.245359 21 22 23 24 25 21 H 0.000000 22 H 2.522322 0.000000 23 H 2.815719 2.401769 0.000000 24 H 4.278186 6.399401 5.397284 0.000000 25 H 5.653730 7.363253 5.604056 2.475514 0.000000 26 H 5.749861 6.990133 4.779190 4.347849 2.475609 27 H 5.800925 6.570533 4.478072 4.342903 2.742924 28 H 3.848818 2.633101 1.770002 6.123420 6.335519 29 H 4.808041 6.103021 4.935894 2.442716 2.846631 30 H 3.942596 4.503704 4.168576 3.949372 4.999506 26 27 28 29 30 26 H 0.000000 27 H 2.488030 0.000000 28 H 5.787160 4.694727 0.000000 29 H 4.464897 3.064183 4.973983 0.000000 30 H 5.989951 4.460768 3.650752 2.407791 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6975476 0.7230944 0.6160855 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4329955472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000057 -0.000184 -0.000062 Rot= 1.000000 0.000075 0.000036 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134004684622E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.23D-06 Max=8.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.86D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.48D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004920 0.000398817 0.000039800 2 6 0.000477717 0.000669326 -0.000398596 3 6 0.001846958 0.000394326 -0.002442682 4 6 0.000830407 -0.000770726 -0.001044459 5 6 -0.001341035 0.000654473 0.000904827 6 6 -0.001462733 0.000186278 0.001523617 7 1 0.000054517 -0.000255276 -0.000038209 8 1 -0.000202892 0.000021719 0.000214739 9 1 -0.000234390 0.000124970 0.000160784 10 6 0.000350776 0.000884917 0.000884168 11 6 0.000127492 0.000388588 0.001627397 12 6 -0.000826426 -0.001448062 0.000547550 13 6 -0.000260626 -0.001512709 -0.000839778 14 6 0.000327975 -0.000329918 -0.000508848 15 6 0.000069139 0.000857297 -0.000145730 16 1 -0.000005904 0.000020860 0.000278864 17 1 -0.000151650 -0.000170282 0.000120359 18 1 -0.000066659 -0.000214515 -0.000122667 19 1 -0.000012639 0.000003783 -0.000018530 20 1 -0.000136743 -0.000106023 0.000244728 21 1 -0.000170569 0.000227056 -0.000027262 22 1 0.000131578 -0.000050102 -0.000166461 23 1 0.000245866 0.000232157 -0.000327122 24 1 0.000116653 -0.000033494 -0.000080064 25 1 0.000042307 -0.000103045 -0.000138533 26 1 -0.000094649 -0.000173288 0.000002286 27 1 0.000054354 0.000128526 0.000084674 28 1 0.000249141 -0.000159614 -0.000329592 29 1 -0.000012563 0.000144886 -0.000044138 30 1 0.000059517 -0.000010923 0.000038876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442682 RMS 0.000610766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005341579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.45251 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847904 -0.806022 -0.898171 2 6 0 0.548072 0.680933 -0.662736 3 6 0 1.508198 1.681551 -0.171254 4 6 0 2.803063 0.971211 0.273851 5 6 0 2.528929 -0.375590 0.966240 6 6 0 1.866353 -1.422353 0.048890 7 1 0 3.449913 0.805304 -0.608769 8 1 0 3.478840 -0.785294 1.357645 9 1 0 1.398729 -2.212635 0.665065 10 6 0 -0.783992 0.531398 -0.765090 11 6 0 -2.031074 1.280796 -0.558745 12 6 0 -2.608243 0.767444 0.779312 13 6 0 -2.668391 -0.772021 0.827234 14 6 0 -1.314109 -1.468846 0.564185 15 6 0 -0.720147 -1.004441 -0.768925 16 1 0 -1.867291 2.373470 -0.526044 17 1 0 -1.978116 1.139527 1.610010 18 1 0 -3.048464 -1.087262 1.816999 19 1 0 -0.614159 -1.235031 1.390014 20 1 0 2.650256 -1.932063 -0.545338 21 1 0 1.878926 -0.202711 1.846109 22 1 0 3.369687 1.629978 0.956869 23 1 0 1.060224 2.229408 0.685679 24 1 0 -1.448920 -2.564193 0.570003 25 1 0 -3.407270 -1.127470 0.083575 26 1 0 -3.617519 1.185970 0.939196 27 1 0 -2.743834 1.094985 -1.387059 28 1 0 1.732102 2.449860 -0.936957 29 1 0 -1.172002 -1.522739 -1.623788 30 1 0 1.157942 -1.001850 -1.944734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535045 0.000000 3 C 2.674400 1.471270 0.000000 4 C 2.890474 2.458951 1.542523 0.000000 5 C 2.546988 2.773734 2.562736 1.538969 0.000000 6 C 1.521193 2.582264 3.132245 2.580151 1.541509 7 H 3.074179 2.905007 2.174738 1.106778 2.173332 8 H 3.465683 3.849826 3.508032 2.171772 1.106068 9 H 2.173862 3.295361 3.984482 3.501725 2.177796 10 C 2.114116 1.344333 2.632419 3.760292 3.846502 11 C 3.571908 2.650027 3.582904 4.915072 5.085550 12 C 4.151469 3.471211 4.322528 5.438680 5.266119 13 C 3.916951 3.831020 4.945795 5.769046 5.214270 14 C 2.692976 3.097515 4.293168 4.794713 4.015694 15 C 1.585830 2.111904 3.540803 4.171761 3.736676 16 H 4.197610 2.952515 3.463893 4.941495 5.395461 17 H 4.250003 3.428893 3.952351 4.967225 4.798279 18 H 4.757408 4.712820 5.690575 6.392103 5.686614 19 H 2.749085 3.038993 3.930446 4.217906 3.285913 20 H 2.154282 3.355698 3.808207 3.020500 2.173062 21 H 2.993003 2.974274 2.785254 2.168898 1.107502 22 H 3.966694 3.389000 2.177260 1.105238 2.174688 23 H 3.430378 2.116199 1.111378 2.188641 3.003635 24 H 3.243779 4.004805 5.226887 5.537702 4.557441 25 H 4.378773 4.412712 5.667218 6.558117 6.048378 26 H 5.223404 4.491481 5.267986 6.458536 6.341768 27 H 4.093094 3.395987 4.461168 5.791547 5.958409 28 H 3.374030 2.146212 1.107579 2.190757 3.498608 29 H 2.262791 2.956086 4.422760 5.061814 4.660589 30 H 1.108949 2.201640 3.235514 3.394335 3.278045 6 7 8 9 10 6 C 0.000000 7 H 2.811162 0.000000 8 H 2.172279 2.529352 0.000000 9 H 1.105843 3.864966 2.616072 0.000000 10 C 3.391760 4.245635 4.940791 3.786731 0.000000 11 C 4.781858 5.501801 6.188734 5.046317 1.469486 12 C 5.034951 6.215260 6.308569 4.994973 2.401830 13 C 4.646789 6.479483 6.170086 4.317769 2.790225 14 C 3.222271 5.407725 4.906035 2.814763 2.459466 15 C 2.744714 4.548651 4.711880 2.829434 1.537170 16 H 5.355270 5.544245 6.489005 5.754823 2.150328 17 H 4.876502 5.873516 5.791977 4.851082 2.727059 18 H 5.233920 7.189928 6.550411 4.729793 3.796719 19 H 2.826065 4.967372 4.117760 2.352229 2.791700 20 H 1.107888 2.852482 2.371282 1.763552 4.232138 21 H 2.172022 3.083913 1.771362 2.380179 3.801107 22 H 3.521529 1.771368 2.450730 4.328453 4.628722 23 H 3.793507 3.068270 3.922966 4.454970 2.896394 24 H 3.544911 6.061483 5.297894 2.870842 3.436173 25 H 5.281974 7.157926 7.011337 4.961183 3.217710 26 H 6.137495 7.244978 7.376943 6.065345 3.370747 27 H 5.445435 6.249173 7.056240 5.684399 2.132008 28 H 3.997993 2.400656 4.333879 4.941302 3.168716 29 H 3.469803 5.273723 5.573428 3.510479 2.259954 30 H 2.157130 3.209944 4.042174 2.887045 2.741079 11 12 13 14 15 11 C 0.000000 12 C 1.545008 0.000000 13 C 2.557570 1.541385 0.000000 14 C 3.055412 2.592693 1.545587 0.000000 15 C 2.642917 3.016873 2.529307 1.531550 0.000000 16 H 1.105365 2.198245 3.516708 4.032122 3.575641 17 H 2.173996 1.107052 2.177897 2.887606 3.440700 18 H 3.505273 2.170375 1.106105 2.173278 3.480650 19 H 3.483489 2.891235 2.179672 1.107517 2.173804 20 H 5.677806 6.057545 5.614058 4.142680 3.502868 21 H 4.824128 4.713167 4.694711 3.666320 3.773110 22 H 5.620252 6.042445 6.499599 5.629819 5.161906 23 H 3.464762 3.950159 4.788651 4.396510 3.967791 24 H 4.049310 3.533787 2.182924 1.103627 2.180978 25 H 2.847145 2.170989 1.106939 2.174591 2.821794 26 H 2.183948 1.104249 2.178786 3.534739 4.013769 27 H 1.108448 2.195183 2.897325 3.524868 2.980770 28 H 3.958692 4.961320 5.732122 5.185468 4.239569 29 H 3.119636 3.616990 2.968209 2.193246 1.097086 30 H 4.159478 4.973427 4.730481 3.552999 2.215796 16 17 18 19 20 16 H 0.000000 17 H 2.469337 0.000000 18 H 4.343005 2.479331 0.000000 19 H 4.273512 2.747236 2.475883 0.000000 20 H 6.240691 5.958357 6.226535 3.858477 0.000000 21 H 5.128154 4.090736 5.006241 2.736637 3.050349 22 H 5.493428 5.409818 7.022527 4.926147 3.932219 23 H 3.171651 3.357639 5.400139 3.911775 4.621844 24 H 5.075123 3.883195 2.508957 1.770852 4.294975 25 H 3.872951 3.084113 1.770626 3.085421 6.143005 26 H 2.573011 1.771945 2.502388 3.883897 7.156184 27 H 1.773189 3.093659 3.888572 4.204358 6.242413 28 H 3.623578 4.687188 6.553573 4.949561 4.494176 29 H 4.107178 4.265552 3.943319 3.078469 3.992525 30 H 4.749474 5.201592 5.643739 3.783552 2.247356 21 22 23 24 25 21 H 0.000000 22 H 2.524256 0.000000 23 H 2.816394 2.401349 0.000000 24 H 4.275465 6.399978 5.411820 0.000000 25 H 5.648502 7.368399 5.620467 2.477079 0.000000 26 H 5.741240 7.001322 4.799408 4.347740 2.475539 27 H 5.788550 6.569274 4.478171 4.347008 2.746309 28 H 3.847485 2.634476 1.770018 6.126218 6.344439 29 H 4.805292 6.101341 4.939137 2.444183 2.840378 30 H 3.940677 4.498626 4.167691 3.944686 4.997097 26 27 28 29 30 26 H 0.000000 27 H 2.486577 0.000000 28 H 5.808254 4.698115 0.000000 29 H 4.459433 3.062544 4.968611 0.000000 30 H 5.992382 4.464479 3.641370 2.408936 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6984335 0.7231144 0.6158696 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4455941612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000059 -0.000174 -0.000072 Rot= 1.000000 0.000071 0.000036 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130552221338E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.68D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.23D-06 Max=8.92D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.18D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005067 0.000345971 0.000060364 2 6 0.000465155 0.000604672 -0.000376006 3 6 0.001756581 0.000353044 -0.002369235 4 6 0.000789871 -0.000699454 -0.000989016 5 6 -0.001257874 0.000675901 0.000851241 6 6 -0.001330898 0.000207866 0.001434591 7 1 0.000053279 -0.000238198 -0.000032238 8 1 -0.000192922 0.000029118 0.000204923 9 1 -0.000211392 0.000117316 0.000150601 10 6 0.000347125 0.000817697 0.000875278 11 6 0.000168820 0.000394417 0.001602035 12 6 -0.000778230 -0.001369219 0.000533985 13 6 -0.000304695 -0.001423899 -0.000837924 14 6 0.000224975 -0.000360599 -0.000510983 15 6 0.000055274 0.000794346 -0.000115910 16 1 0.000003359 0.000019090 0.000273976 17 1 -0.000144314 -0.000166715 0.000116604 18 1 -0.000070546 -0.000203842 -0.000122475 19 1 -0.000020712 -0.000008167 -0.000016739 20 1 -0.000123355 -0.000091411 0.000228736 21 1 -0.000161040 0.000219001 -0.000030394 22 1 0.000121785 -0.000044087 -0.000156600 23 1 0.000235441 0.000219521 -0.000321233 24 1 0.000097765 -0.000034909 -0.000083750 25 1 0.000035748 -0.000091200 -0.000136692 26 1 -0.000087829 -0.000160755 0.000002419 27 1 0.000056206 0.000131578 0.000085337 28 1 0.000234429 -0.000160481 -0.000317569 29 1 -0.000011016 0.000138685 -0.000042026 30 1 0.000054078 -0.000015288 0.000038699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369235 RMS 0.000582295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005642943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.63089 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847853 -0.804635 -0.897885 2 6 0 0.550001 0.683308 -0.664315 3 6 0 1.515521 1.682918 -0.181191 4 6 0 2.806346 0.968410 0.269750 5 6 0 2.523728 -0.372719 0.969731 6 6 0 1.860945 -1.421404 0.054833 7 1 0 3.453266 0.793545 -0.611079 8 1 0 3.469960 -0.784106 1.368060 9 1 0 1.388309 -2.207264 0.672847 10 6 0 -0.782544 0.534743 -0.761386 11 6 0 -2.030251 1.282472 -0.551989 12 6 0 -2.611470 0.761764 0.781575 13 6 0 -2.669775 -0.777908 0.823658 14 6 0 -1.313343 -1.470437 0.562008 15 6 0 -0.719926 -1.001180 -0.769358 16 1 0 -1.866802 2.374988 -0.512280 17 1 0 -1.985038 1.131333 1.616193 18 1 0 -3.052288 -1.097436 1.811102 19 1 0 -0.615334 -1.235695 1.389267 20 1 0 2.644827 -1.936686 -0.534459 21 1 0 1.870307 -0.191709 1.845425 22 1 0 3.375752 1.628227 0.949345 23 1 0 1.071211 2.241109 0.670816 24 1 0 -1.444438 -2.566227 0.565677 25 1 0 -3.405778 -1.131941 0.076493 26 1 0 -3.621988 1.178158 0.939410 27 1 0 -2.741151 1.101626 -1.383084 28 1 0 1.744056 2.442859 -0.953869 29 1 0 -1.172593 -1.515944 -1.626034 30 1 0 1.160583 -1.002729 -1.942962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535333 0.000000 3 C 2.673453 1.471346 0.000000 4 C 2.888383 2.458629 1.542757 0.000000 5 C 2.546193 2.771443 2.562567 1.538985 0.000000 6 C 1.521325 2.581775 3.132386 2.578989 1.541448 7 H 3.069953 2.905845 2.175004 1.106771 2.173287 8 H 3.465599 3.848378 3.508023 2.172092 1.106011 9 H 2.174088 3.293352 3.984856 3.501174 2.177813 10 C 2.114418 1.344311 2.633636 3.759181 3.840793 11 C 3.571995 2.651286 3.587527 4.915950 5.078781 12 C 4.152242 3.477306 4.336762 5.445861 5.262387 13 C 3.916393 3.836166 4.958033 5.774456 5.211332 14 C 2.691719 3.100731 4.300984 4.796377 4.011775 15 C 1.585271 2.112167 3.542252 4.170567 3.733723 16 H 4.198577 2.953952 3.468240 4.942504 5.387300 17 H 4.253686 3.439167 3.973506 4.979641 4.796776 18 H 4.757672 4.719663 5.706529 6.400553 5.685514 19 H 2.749144 3.042659 3.940201 4.221291 3.282445 20 H 2.154700 3.357012 3.808105 3.018679 2.173303 21 H 2.991127 2.967770 2.783392 2.169054 1.107502 22 H 3.965016 3.388457 2.177513 1.105184 2.174890 23 H 3.433259 2.116832 1.111263 2.188907 3.005204 24 H 3.240343 4.006263 5.232056 5.536281 4.552042 25 H 4.376063 4.414987 5.675299 6.560436 6.044281 26 H 5.223658 4.496921 5.282473 6.466523 6.338450 27 H 4.092701 3.394598 4.461132 5.790020 5.952174 28 H 3.369352 2.146073 1.107596 2.190822 3.497943 29 H 2.262380 2.954478 4.421114 5.059443 4.659157 30 H 1.108705 2.202378 3.231489 3.389693 3.277020 6 7 8 9 10 6 C 0.000000 7 H 2.808011 0.000000 8 H 2.172474 2.531058 0.000000 9 H 1.105849 3.862301 2.615716 0.000000 10 C 3.388327 4.246370 4.935352 3.779978 0.000000 11 C 4.777090 5.505588 6.181396 5.036371 1.469598 12 C 5.029600 6.222662 6.302180 4.982487 2.403588 13 C 4.640323 6.482250 6.163826 4.305095 2.792321 14 C 3.214924 5.405767 4.899057 2.802521 2.460460 15 C 2.741673 4.545506 4.708590 2.824756 1.537220 16 H 5.350729 5.551022 6.480477 5.744328 2.150388 17 H 4.872977 5.886425 5.786837 4.838967 2.730347 18 H 5.227742 7.194790 6.544782 4.716592 3.799136 19 H 2.819071 4.967163 4.110232 2.339186 2.790648 20 H 1.107814 2.848440 2.372523 1.763416 4.231587 21 H 2.172201 3.083974 1.771355 2.381118 3.789567 22 H 3.520660 1.771335 2.450214 4.328669 4.627498 23 H 3.796988 3.068042 3.923273 4.459661 2.898154 24 H 3.535129 6.054778 5.288770 2.857411 3.437327 25 H 5.274716 7.157286 7.004635 4.949266 3.218887 26 H 6.132108 7.253355 7.370885 6.052702 3.371813 27 H 5.441743 6.249936 7.050012 5.676974 2.131667 28 H 3.995456 2.399821 4.333982 4.939271 3.172012 29 H 3.469380 5.269008 5.572565 3.510127 2.259441 30 H 2.158003 3.202641 4.042757 2.888809 2.745121 11 12 13 14 15 11 C 0.000000 12 C 1.545105 0.000000 13 C 2.558626 1.541350 0.000000 14 C 3.055070 2.591537 1.545304 0.000000 15 C 2.641831 3.015179 2.527738 1.531300 0.000000 16 H 1.105388 2.197973 3.517137 4.030844 3.574902 17 H 2.173914 1.107062 2.177655 2.886467 3.440781 18 H 3.506098 2.170454 1.106101 2.173314 3.479647 19 H 3.480177 2.888544 2.179497 1.107555 2.173844 20 H 5.676235 6.053283 5.606446 4.133611 3.500273 21 H 4.809902 4.703958 4.690414 3.663050 3.768506 22 H 5.621247 6.051920 6.507970 5.633770 5.161618 23 H 3.468905 3.970248 4.809657 4.412880 3.974256 24 H 4.050289 3.533284 2.183137 1.103610 2.180965 25 H 2.848940 2.171217 1.106931 2.174532 2.818929 26 H 2.183753 1.104283 2.178601 3.533741 4.011404 27 H 1.108513 2.195011 2.899561 3.526687 2.980571 28 H 3.969055 4.980809 5.745855 5.192249 4.238709 29 H 3.117737 3.613157 2.964328 2.193036 1.097170 30 H 4.163937 4.976437 4.730367 3.551610 2.216679 16 17 18 19 20 16 H 0.000000 17 H 2.468006 0.000000 18 H 4.342949 2.478795 0.000000 19 H 4.268381 2.744159 2.477055 0.000000 20 H 6.240658 5.955980 6.217967 3.849774 0.000000 21 H 5.110058 4.082485 5.005343 2.734301 3.051011 22 H 5.493484 5.424911 7.035023 4.931972 3.929953 23 H 3.170104 3.386148 5.426728 3.930492 4.624167 24 H 5.075036 3.881725 2.508707 1.770884 4.281204 25 H 3.874745 3.084087 1.770597 3.085566 6.134387 26 H 2.573029 1.771957 2.502545 3.881883 7.151748 27 H 1.773199 3.093259 3.890437 4.203343 6.241815 28 H 3.638393 4.715025 6.571428 4.958706 4.490847 29 H 4.106303 4.263822 3.939835 3.079142 3.992649 30 H 4.756141 5.207374 5.643602 3.783108 2.249252 21 22 23 24 25 21 H 0.000000 22 H 2.526161 0.000000 23 H 2.817244 2.400856 0.000000 24 H 4.273597 6.401163 5.426788 0.000000 25 H 5.643602 7.373571 5.636854 2.478575 0.000000 26 H 5.732600 7.012205 4.819556 4.347622 2.475465 27 H 5.775944 6.567650 4.477837 4.351124 2.749712 28 H 3.846158 2.635959 1.770035 6.129148 6.353080 29 H 4.802485 6.099658 4.942228 2.445524 2.834285 30 H 3.938697 4.493812 4.166810 3.940042 4.994652 26 27 28 29 30 26 H 0.000000 27 H 2.485097 0.000000 28 H 5.829099 4.701086 0.000000 29 H 4.454124 3.061221 4.962939 0.000000 30 H 5.994774 4.468254 3.631917 2.409884 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993483 0.7230925 0.6156185 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4542442750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000061 -0.000164 -0.000081 Rot= 1.000000 0.000068 0.000037 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127260762744E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.67D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.51D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.22D-06 Max=8.86D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.44D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005251 0.000296990 0.000078669 2 6 0.000451470 0.000543934 -0.000354478 3 6 0.001666559 0.000314191 -0.002293821 4 6 0.000749368 -0.000630660 -0.000934628 5 6 -0.001176274 0.000692470 0.000798329 6 6 -0.001207696 0.000225559 0.001350273 7 1 0.000052058 -0.000221514 -0.000026645 8 1 -0.000182886 0.000035715 0.000194809 9 1 -0.000190218 0.000110104 0.000141220 10 6 0.000342380 0.000753322 0.000863529 11 6 0.000205501 0.000397807 0.001573800 12 6 -0.000729527 -0.001292362 0.000520766 13 6 -0.000344071 -0.001337484 -0.000835879 14 6 0.000131469 -0.000386930 -0.000510825 15 6 0.000042900 0.000733918 -0.000088263 16 1 0.000011695 0.000017200 0.000268521 17 1 -0.000136705 -0.000163116 0.000112644 18 1 -0.000074184 -0.000193458 -0.000122409 19 1 -0.000027954 -0.000018828 -0.000015131 20 1 -0.000110892 -0.000078357 0.000213675 21 1 -0.000151432 0.000210698 -0.000032991 22 1 0.000112248 -0.000038219 -0.000146920 23 1 0.000224939 0.000207023 -0.000314918 24 1 0.000080450 -0.000036039 -0.000086625 25 1 0.000029922 -0.000079788 -0.000134951 26 1 -0.000081041 -0.000148553 0.000002964 27 1 0.000057666 0.000133799 0.000085967 28 1 0.000220023 -0.000160802 -0.000305222 29 1 -0.000009517 0.000132518 -0.000039868 30 1 0.000048999 -0.000019136 0.000038405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293821 RMS 0.000554976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.005965598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.80926 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847802 -0.803393 -0.897508 2 6 0 0.551962 0.685535 -0.665878 3 6 0 1.522804 1.684183 -0.191275 4 6 0 2.809612 0.965773 0.265687 5 6 0 2.518631 -0.369643 0.973161 6 6 0 1.855802 -1.420341 0.060700 7 1 0 3.456709 0.782079 -0.613203 8 1 0 3.461178 -0.782534 1.378453 9 1 0 1.378481 -2.201955 0.680499 10 6 0 -0.781052 0.537972 -0.757558 11 6 0 -2.029233 1.284241 -0.545034 12 6 0 -2.614640 0.756142 0.783892 13 6 0 -2.671390 -0.783706 0.819917 14 6 0 -1.312938 -1.472215 0.559729 15 6 0 -0.719747 -0.998024 -0.769694 16 1 0 -1.865863 2.376510 -0.498140 17 1 0 -1.991882 1.122936 1.622488 18 1 0 -3.056489 -1.107576 1.804933 19 1 0 -0.616936 -1.236924 1.388568 20 1 0 2.639721 -1.940859 -0.523789 21 1 0 1.861776 -0.180602 1.844578 22 1 0 3.381606 1.626685 0.941950 23 1 0 1.082167 2.252766 0.655603 24 1 0 -1.440618 -2.568400 0.561004 25 1 0 -3.404514 -1.136046 0.069139 26 1 0 -3.626311 1.170596 0.939670 27 1 0 -2.738290 1.108687 -1.378917 28 1 0 1.755857 2.435535 -0.970996 29 1 0 -1.173139 -1.509148 -1.628285 30 1 0 1.163095 -1.003845 -1.941115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535604 0.000000 3 C 2.672532 1.471421 0.000000 4 C 2.886463 2.458319 1.542985 0.000000 5 C 2.545429 2.769050 2.562378 1.539001 0.000000 6 C 1.521463 2.581207 3.132483 2.577851 1.541394 7 H 3.066096 2.906828 2.175270 1.106763 2.173247 8 H 3.465568 3.846824 3.507996 2.172409 1.105955 9 H 2.174328 3.291423 3.985334 3.500672 2.177834 10 C 2.114713 1.344286 2.634811 3.758046 3.834979 11 C 3.572084 2.652474 3.591944 4.916616 5.071815 12 C 4.153043 3.483416 4.350937 5.452980 5.258677 13 C 3.915949 3.841387 4.970337 5.780073 5.208767 14 C 2.690662 3.104166 4.309093 4.798506 4.008430 15 C 1.584749 2.112438 3.543704 4.169519 3.730885 16 H 4.199435 2.955234 3.472254 4.943043 5.378649 17 H 4.257338 3.449504 3.994716 4.991990 4.795221 18 H 4.758068 4.726634 5.722647 6.409306 5.684924 19 H 2.749464 3.046788 3.950602 4.225396 3.279714 20 H 2.155102 3.358106 3.807755 3.016727 2.173532 21 H 2.989155 2.961114 2.781551 2.169209 1.107503 22 H 3.963464 3.387885 2.177763 1.105131 2.175092 23 H 3.436159 2.117461 1.111148 2.189167 3.006875 24 H 3.237187 4.007956 5.237582 5.535526 4.547534 25 H 4.373472 4.417251 5.683306 6.562898 6.040552 26 H 5.223939 4.502336 5.296810 6.474358 6.335122 27 H 4.092415 3.393116 4.460786 5.788295 5.945834 28 H 3.364612 2.145917 1.107614 2.190887 3.497226 29 H 2.261930 2.952767 4.419329 5.057140 4.657806 30 H 1.108470 2.203115 3.227511 3.385319 3.276079 6 7 8 9 10 6 C 0.000000 7 H 2.804943 0.000000 8 H 2.172672 2.532731 0.000000 9 H 1.105851 3.859683 2.615248 0.000000 10 C 3.384898 4.247239 4.929786 3.773433 0.000000 11 C 4.772334 5.509298 6.173813 5.026730 1.469707 12 C 5.024434 6.230074 6.295760 4.970518 2.405351 13 C 4.634349 6.485300 6.157951 4.293289 2.794395 14 C 3.208213 5.404363 4.892663 2.791208 2.461503 15 C 2.738861 4.542691 4.705434 2.820474 1.537267 16 H 5.345949 5.557447 6.471362 5.733873 2.150427 17 H 4.869508 5.899291 5.781543 4.827172 2.733663 18 H 5.222143 7.199995 6.539688 4.704358 3.801553 19 H 2.812705 4.967700 4.103363 2.326873 2.789811 20 H 1.107743 2.844267 2.373822 1.763294 4.230950 21 H 2.172375 3.084032 1.771351 2.382125 3.777830 22 H 3.519808 1.771299 2.449735 4.328897 4.626159 23 H 3.800544 3.067773 3.923678 4.464635 2.899850 24 H 3.526291 6.048825 5.280639 2.845326 3.438486 25 H 5.267999 7.156896 6.998357 4.938316 3.219987 26 H 6.126916 7.261647 7.364764 6.040630 3.372876 27 H 5.438212 6.250680 7.043664 5.670039 2.131333 28 H 3.992764 2.398922 4.334051 4.937222 3.175249 29 H 3.469155 5.264561 5.571834 3.510161 2.258893 30 H 2.158836 3.195863 4.043476 2.890454 2.749129 11 12 13 14 15 11 C 0.000000 12 C 1.545198 0.000000 13 C 2.559661 1.541314 0.000000 14 C 3.054771 2.590415 1.545036 0.000000 15 C 2.640826 3.013527 2.526204 1.531044 0.000000 16 H 1.105414 2.197696 3.517544 4.029577 3.574186 17 H 2.173837 1.107072 2.177414 2.885347 3.440833 18 H 3.506906 2.170530 1.106096 2.173354 3.478659 19 H 3.477020 2.885960 2.179347 1.107589 2.173876 20 H 5.674579 6.049145 5.599326 4.125185 3.497918 21 H 4.795410 4.694768 4.686498 3.660315 3.763889 22 H 5.621883 6.061171 6.516413 5.638086 5.161388 23 H 3.472806 3.990329 4.830772 4.429582 3.980704 24 H 4.051251 3.532787 2.183339 1.103597 2.180939 25 H 2.850683 2.171439 1.106924 2.174484 2.816143 26 H 2.183557 1.104317 2.178419 3.532775 4.009108 27 H 1.108577 2.194840 2.901809 3.528601 2.980587 28 H 3.979174 5.000124 5.759462 5.199147 4.237743 29 H 3.115984 3.609441 2.960527 2.192786 1.097265 30 H 4.168373 4.979407 4.730226 3.550257 2.217511 16 17 18 19 20 16 H 0.000000 17 H 2.466656 0.000000 18 H 4.342878 2.478277 0.000000 19 H 4.263377 2.741191 2.478207 0.000000 20 H 6.240241 5.953578 6.210001 3.841673 0.000000 21 H 5.091408 4.074213 5.005016 2.732723 3.051699 22 H 5.492907 5.439786 7.047694 4.938427 3.927614 23 H 3.168172 3.414845 5.453562 3.949953 4.626384 24 H 5.074915 3.880283 2.508467 1.770916 4.268460 25 H 3.876506 3.084059 1.770569 3.085718 6.126341 26 H 2.573073 1.771967 2.502687 3.879948 7.147448 27 H 1.773210 3.092856 3.892296 4.202499 6.241311 28 H 3.652935 4.742850 6.589241 4.968364 4.487096 29 H 4.105537 4.262127 3.936401 3.079751 3.993017 30 H 4.762726 5.213093 5.643450 3.782806 2.251051 21 22 23 24 25 21 H 0.000000 22 H 2.528024 0.000000 23 H 2.818285 2.400290 0.000000 24 H 4.272581 6.402945 5.442154 0.000000 25 H 5.639048 7.378747 5.653166 2.480012 0.000000 26 H 5.723958 7.022743 4.839582 4.347497 2.475402 27 H 5.763140 6.565659 4.477062 4.355251 2.753097 28 H 3.844847 2.637549 1.770052 6.132197 6.361407 29 H 4.799637 6.097972 4.945154 2.446742 2.828336 30 H 3.936668 4.489270 4.165934 3.935448 4.992158 26 27 28 29 30 26 H 0.000000 27 H 2.483598 0.000000 28 H 5.849654 4.703646 0.000000 29 H 4.448985 3.060219 4.956972 0.000000 30 H 5.997126 4.472098 3.622407 2.410639 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7002910 0.7230297 0.6153342 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4590506386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000062 -0.000154 -0.000089 Rot= 1.000000 0.000064 0.000038 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124123724337E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.21D-06 Max=8.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.43D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005409 0.000251816 0.000094730 2 6 0.000436765 0.000487101 -0.000334129 3 6 0.001577151 0.000277709 -0.002216517 4 6 0.000709036 -0.000564657 -0.000881584 5 6 -0.001096514 0.000704294 0.000746412 6 6 -0.001093372 0.000239649 0.001270824 7 1 0.000050817 -0.000205298 -0.000021463 8 1 -0.000172803 0.000041497 0.000184471 9 1 -0.000170851 0.000103381 0.000132617 10 6 0.000336580 0.000691930 0.000848899 11 6 0.000237658 0.000398872 0.001542814 12 6 -0.000680709 -0.001217723 0.000507798 13 6 -0.000378444 -0.001253627 -0.000833163 14 6 0.000047466 -0.000408902 -0.000508685 15 6 0.000031945 0.000676160 -0.000063036 16 1 0.000019128 0.000015205 0.000262542 17 1 -0.000128921 -0.000159454 0.000108505 18 1 -0.000077462 -0.000183354 -0.000122388 19 1 -0.000034364 -0.000028228 -0.000013728 20 1 -0.000099410 -0.000066801 0.000199579 21 1 -0.000141795 0.000202209 -0.000035037 22 1 0.000103013 -0.000032536 -0.000137495 23 1 0.000214388 0.000194668 -0.000308145 24 1 0.000064702 -0.000036872 -0.000088749 25 1 0.000024808 -0.000068861 -0.000133197 26 1 -0.000074342 -0.000136759 0.000003848 27 1 0.000058754 0.000135228 0.000086535 28 1 0.000205954 -0.000160555 -0.000292575 29 1 -0.000008072 0.000126404 -0.000037696 30 1 0.000044301 -0.000022495 0.000038012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216517 RMS 0.000528762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.006307544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 9.98764 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847751 -0.802294 -0.897041 2 6 0 0.553949 0.687613 -0.667426 3 6 0 1.530032 1.685344 -0.201491 4 6 0 2.812854 0.963307 0.261668 5 6 0 2.513652 -0.366370 0.976520 6 6 0 1.850920 -1.419171 0.066495 7 1 0 3.460239 0.770931 -0.615137 8 1 0 3.452520 -0.780585 1.388786 9 1 0 1.369224 -2.196704 0.688039 10 6 0 -0.779517 0.541080 -0.753616 11 6 0 -2.028021 1.286097 -0.537885 12 6 0 -2.617739 0.750586 0.786265 13 6 0 -2.673233 -0.789405 0.816006 14 6 0 -1.312885 -1.474174 0.557352 15 6 0 -0.719608 -0.994976 -0.769935 16 1 0 -1.864479 2.378030 -0.483643 17 1 0 -1.998618 1.114335 1.628883 18 1 0 -3.061076 -1.117673 1.798481 19 1 0 -0.618955 -1.238703 1.387915 20 1 0 2.634930 -1.944611 -0.513321 21 1 0 1.853363 -0.169411 1.843581 22 1 0 3.387236 1.625362 0.934695 23 1 0 1.093069 2.264357 0.640056 24 1 0 -1.437448 -2.570708 0.556000 25 1 0 -3.403464 -1.139767 0.061502 26 1 0 -3.630471 1.163300 0.939998 27 1 0 -2.735260 1.116152 -1.374552 28 1 0 1.767484 2.427899 -0.988306 29 1 0 -1.173639 -1.502361 -1.630537 30 1 0 1.165481 -1.005192 -1.939196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535860 0.000000 3 C 2.671636 1.471495 0.000000 4 C 2.884715 2.458022 1.543206 0.000000 5 C 2.544698 2.766564 2.562176 1.539018 0.000000 6 C 1.521606 2.580565 3.132538 2.576744 1.541347 7 H 3.062613 2.907954 2.175535 1.106753 2.173212 8 H 3.465587 3.845169 3.507954 2.172723 1.105898 9 H 2.174579 3.289566 3.985902 3.500218 2.177857 10 C 2.115000 1.344259 2.635943 3.756887 3.829072 11 C 3.572176 2.653589 3.596151 4.917067 5.064668 12 C 4.153863 3.489526 4.365024 5.460018 5.254994 13 C 3.915614 3.846669 4.982682 5.785883 5.206582 14 C 2.689802 3.107809 4.317473 4.801090 4.005660 15 C 1.584265 2.112714 3.545154 4.168616 3.728165 16 H 4.200184 2.956362 3.475935 4.943114 5.369528 17 H 4.260936 3.459873 4.015929 5.004233 4.793604 18 H 4.758595 4.733726 5.738907 6.418358 5.684863 19 H 2.750037 3.051364 3.961616 4.230200 3.277718 20 H 2.155490 3.358993 3.807179 3.014672 2.173748 21 H 2.987106 2.954340 2.779744 2.169360 1.107506 22 H 3.962039 3.387282 2.178009 1.105079 2.175292 23 H 3.439070 2.118085 1.111034 2.189423 3.008652 24 H 3.234309 4.009874 5.243444 5.535427 4.543911 25 H 4.370987 4.419477 5.691203 6.565485 6.037190 26 H 5.224246 4.507711 5.310962 6.482018 6.331783 27 H 4.092239 3.391544 4.460131 5.786376 5.939401 28 H 3.359819 2.145746 1.107633 2.190950 3.496462 29 H 2.261444 2.950954 4.417405 5.054906 4.656537 30 H 1.108245 2.203851 3.223585 3.381216 3.275219 6 7 8 9 10 6 C 0.000000 7 H 2.801977 0.000000 8 H 2.172871 2.534357 0.000000 9 H 1.105851 3.857132 2.614682 0.000000 10 C 3.381473 4.248239 4.924106 3.767084 0.000000 11 C 4.767592 5.512927 6.166001 5.017377 1.469814 12 C 5.019445 6.237480 6.289321 4.959037 2.407112 13 C 4.628859 6.488628 6.152480 4.282328 2.796438 14 C 3.202129 5.403512 4.886863 2.780798 2.462594 15 C 2.736269 4.540210 4.702413 2.816568 1.537311 16 H 5.340934 5.563513 6.461680 5.723449 2.150445 17 H 4.866071 5.912078 5.776095 4.815654 2.736993 18 H 5.217123 7.205548 6.535167 4.693074 3.803968 19 H 2.806956 4.968971 4.097168 2.315265 2.789186 20 H 1.107675 2.840012 2.375167 1.763186 4.230230 21 H 2.172542 3.084086 1.771348 2.383188 3.765937 22 H 3.518980 1.771260 2.449294 4.329134 4.624704 23 H 3.804168 3.067462 3.924191 4.469858 2.901480 24 H 3.518382 6.043629 5.273505 2.834558 3.439650 25 H 5.261810 7.156747 6.992511 4.928308 3.220988 26 H 6.121912 7.269839 7.358591 6.029101 3.373933 27 H 5.434844 6.251408 7.037206 5.663576 2.131009 28 H 3.989927 2.397961 4.334083 4.935149 3.178424 29 H 3.469119 5.260391 5.571231 3.510564 2.258313 30 H 2.159630 3.189618 4.044312 2.891985 2.753103 11 12 13 14 15 11 C 0.000000 12 C 1.545287 0.000000 13 C 2.560670 1.541277 0.000000 14 C 3.054515 2.589325 1.544784 0.000000 15 C 2.639903 3.011918 2.524703 1.530785 0.000000 16 H 1.105443 2.197417 3.517927 4.028325 3.573494 17 H 2.173764 1.107081 2.177177 2.884230 3.440841 18 H 3.507695 2.170604 1.106091 2.173399 3.477684 19 H 3.474016 2.883468 2.179222 1.107619 2.173902 20 H 5.672847 6.045126 5.592692 4.117389 3.495794 21 H 4.780693 4.685623 4.682988 3.658130 3.759282 22 H 5.622153 6.070172 6.524912 5.642752 5.161211 23 H 3.476455 4.010359 4.851953 4.446580 3.987120 24 H 4.052198 3.532295 2.183532 1.103587 2.180901 25 H 2.852354 2.171653 1.106918 2.174446 2.813421 26 H 2.183360 1.104351 2.178241 3.531840 4.006888 27 H 1.108638 2.194670 2.904055 3.530608 2.980819 28 H 3.989042 5.019230 5.772916 5.206142 4.236672 29 H 3.114380 3.605847 2.956800 2.192498 1.097370 30 H 4.172785 4.982334 4.730056 3.548943 2.218295 16 17 18 19 20 16 H 0.000000 17 H 2.465296 0.000000 18 H 4.342796 2.477789 0.000000 19 H 4.258499 2.738306 2.479348 0.000000 20 H 6.239454 5.951130 6.202639 3.834158 0.000000 21 H 5.072256 4.065939 5.005291 2.731917 3.052403 22 H 5.491694 5.454399 7.060530 4.945487 3.925229 23 H 3.165867 3.443669 5.480602 3.970107 4.628502 24 H 5.074763 3.878857 2.508233 1.770946 4.256724 25 H 3.878215 3.084031 1.770540 3.085879 6.118856 26 H 2.573140 1.771977 2.502807 3.878076 7.143283 27 H 1.773221 3.092452 3.894132 4.201822 6.240908 28 H 3.667197 4.770603 6.606985 4.978503 4.482959 29 H 4.104883 4.260459 3.933010 3.080299 3.993614 30 H 4.769222 5.218726 5.643284 3.782645 2.252756 21 22 23 24 25 21 H 0.000000 22 H 2.529832 0.000000 23 H 2.819530 2.399652 0.000000 24 H 4.272414 6.405309 5.457878 0.000000 25 H 5.634858 7.383902 5.669356 2.481399 0.000000 26 H 5.715332 7.032904 4.859436 4.347370 2.475360 27 H 5.750175 6.563297 4.475838 4.359391 2.756432 28 H 3.843563 2.639241 1.770070 6.135352 6.369384 29 H 4.796769 6.096281 4.947901 2.447837 2.822516 30 H 3.934604 4.485004 4.165062 3.930914 4.989605 26 27 28 29 30 26 H 0.000000 27 H 2.482089 0.000000 28 H 5.869880 4.705802 0.000000 29 H 4.444033 3.059543 4.950718 0.000000 30 H 5.999439 4.476015 3.612854 2.411209 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7012608 0.7229272 0.6150186 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4601589132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000063 -0.000143 -0.000097 Rot= 1.000000 0.000061 0.000039 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121134867465E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.47D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.20D-06 Max=8.72D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.41D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005494 0.000210386 0.000108600 2 6 0.000421151 0.000434147 -0.000315015 3 6 0.001488630 0.000243562 -0.002137420 4 6 0.000669024 -0.000501737 -0.000830153 5 6 -0.001018864 0.000711532 0.000695782 6 6 -0.000988028 0.000250437 0.001196310 7 1 0.000049523 -0.000189622 -0.000016720 8 1 -0.000162711 0.000046463 0.000173986 9 1 -0.000153254 0.000097178 0.000124754 10 6 0.000329765 0.000633626 0.000831425 11 6 0.000265430 0.000397720 0.001509181 12 6 -0.000632130 -0.001145495 0.000494980 13 6 -0.000407610 -0.001172464 -0.000829336 14 6 -0.000027133 -0.000426578 -0.000504844 15 6 0.000022331 0.000621184 -0.000040432 16 1 0.000025683 0.000013121 0.000256083 17 1 -0.000121049 -0.000155702 0.000104209 18 1 -0.000080284 -0.000173515 -0.000122336 19 1 -0.000039948 -0.000036402 -0.000012549 20 1 -0.000088944 -0.000056672 0.000186463 21 1 -0.000132178 0.000193589 -0.000036534 22 1 0.000094127 -0.000027076 -0.000128391 23 1 0.000203822 0.000182472 -0.000300887 24 1 0.000050492 -0.000037400 -0.000090180 25 1 0.000020384 -0.000058469 -0.000131328 26 1 -0.000067786 -0.000125437 0.000005002 27 1 0.000059487 0.000135905 0.000087016 28 1 0.000192253 -0.000159724 -0.000279661 29 1 -0.000006684 0.000120358 -0.000035542 30 1 0.000039995 -0.000025387 0.000037538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137420 RMS 0.000503593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.006667472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.16601 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847699 -0.801337 -0.896487 2 6 0 0.555957 0.689542 -0.668961 3 6 0 1.537188 1.686398 -0.211823 4 6 0 2.816063 0.961018 0.257697 5 6 0 2.508801 -0.362908 0.979803 6 6 0 1.846290 -1.417900 0.072223 7 1 0 3.463852 0.760123 -0.616882 8 1 0 3.444009 -0.778268 1.399024 9 1 0 1.360509 -2.191503 0.695484 10 6 0 -0.777944 0.544064 -0.749570 11 6 0 -2.026622 1.288035 -0.530551 12 6 0 -2.620757 0.745103 0.788694 13 6 0 -2.675297 -0.794996 0.811922 14 6 0 -1.313176 -1.476309 0.554881 15 6 0 -0.719505 -0.992039 -0.770085 16 1 0 -1.862660 2.379538 -0.468811 17 1 0 -2.005220 1.105534 1.635365 18 1 0 -3.066049 -1.127720 1.791735 19 1 0 -0.621379 -1.241013 1.387303 20 1 0 2.630440 -1.947976 -0.503042 21 1 0 1.845098 -0.158159 1.842446 22 1 0 3.392627 1.624270 0.927590 23 1 0 1.103890 2.275860 0.624199 24 1 0 -1.434912 -2.573145 0.550681 25 1 0 -3.402618 -1.143091 0.053576 26 1 0 -3.634452 1.156285 0.940413 27 1 0 -2.732072 1.124007 -1.369983 28 1 0 1.778917 2.419964 -1.005764 29 1 0 -1.174089 -1.495594 -1.632789 30 1 0 1.167747 -1.006765 -1.937206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536100 0.000000 3 C 2.670766 1.471568 0.000000 4 C 2.883139 2.457737 1.543420 0.000000 5 C 2.544001 2.763995 2.561964 1.539034 0.000000 6 C 1.521753 2.579850 3.132554 2.575677 1.541308 7 H 3.059508 2.909217 2.175797 1.106742 2.173183 8 H 3.465650 3.843419 3.507902 2.173030 1.105841 9 H 2.174835 3.287770 3.986545 3.499812 2.177882 10 C 2.115279 1.344229 2.637032 3.755705 3.823090 11 C 3.572270 2.654631 3.600142 4.917303 5.057355 12 C 4.154697 3.495620 4.378993 5.466954 5.251340 13 C 3.915381 3.851996 4.995038 5.791872 5.204782 14 C 2.689133 3.111648 4.326098 4.804112 4.003464 15 C 1.583816 2.112995 3.546597 4.167854 3.725570 16 H 4.200824 2.957339 3.479289 4.942718 5.359959 17 H 4.264456 3.470244 4.037098 5.016335 4.791917 18 H 4.759253 4.740928 5.755285 6.427701 5.685343 19 H 2.750855 3.056368 3.973205 4.235677 3.276454 20 H 2.155863 3.359690 3.806401 3.012545 2.173952 21 H 2.985002 2.947481 2.777989 2.169507 1.107509 22 H 3.960743 3.386648 2.178251 1.105028 2.175488 23 H 3.441985 2.118701 1.110920 2.189673 3.010535 24 H 3.231704 4.012009 5.249619 5.535967 4.541163 25 H 4.368594 4.421642 5.698959 6.568176 6.034190 26 H 5.224574 4.513032 5.324897 6.489482 6.328432 27 H 4.092177 3.389886 4.459171 5.784264 5.932888 28 H 3.354980 2.145560 1.107652 2.191011 3.495652 29 H 2.260920 2.949041 4.415342 5.052741 4.655351 30 H 1.108028 2.204584 3.219715 3.377383 3.274434 6 7 8 9 10 6 C 0.000000 7 H 2.799135 0.000000 8 H 2.173071 2.535925 0.000000 9 H 1.105848 3.854666 2.614034 0.000000 10 C 3.378054 4.249367 4.918323 3.760915 0.000000 11 C 4.762864 5.516471 6.157976 5.008293 1.469919 12 C 5.014621 6.244865 6.282878 4.948012 2.408866 13 C 4.623842 6.492228 6.147429 4.272180 2.798444 14 C 3.196654 5.403207 4.881665 2.771257 2.463730 15 C 2.733888 4.538063 4.699530 2.813017 1.537351 16 H 5.335688 5.569215 6.451456 5.713039 2.150442 17 H 4.862639 5.924751 5.770499 4.804368 2.740323 18 H 5.212677 7.211449 6.531248 4.682714 3.806378 19 H 2.801806 4.970957 4.091656 2.304327 2.788769 20 H 1.107611 2.835725 2.376546 1.763093 4.229435 21 H 2.172703 3.084137 1.771348 2.384289 3.753933 22 H 3.518182 1.771220 2.448893 4.329376 4.623134 23 H 3.807847 3.067110 3.924819 4.475295 2.903042 24 H 3.511382 6.039186 5.267366 2.825066 3.440821 25 H 5.256130 7.156825 6.987104 4.919206 3.221871 26 H 6.117084 7.277914 7.352376 6.018082 3.374981 27 H 5.431634 6.252123 7.030649 5.657559 2.130696 28 H 3.986953 2.396937 4.334077 4.933046 3.181537 29 H 3.469264 5.256503 5.570752 3.511315 2.257700 30 H 2.160384 3.183904 4.045246 2.893410 2.757039 11 12 13 14 15 11 C 0.000000 12 C 1.545374 0.000000 13 C 2.561647 1.541240 0.000000 14 C 3.054303 2.588263 1.544549 0.000000 15 C 2.639066 3.010351 2.523231 1.530521 0.000000 16 H 1.105474 2.197136 3.518284 4.027087 3.572829 17 H 2.173697 1.107090 2.176942 2.883103 3.440794 18 H 3.508461 2.170678 1.106086 2.173450 3.476723 19 H 3.471161 2.881059 2.179122 1.107643 2.173922 20 H 5.671046 6.041220 5.586532 4.110205 3.493889 21 H 4.765796 4.676552 4.679906 3.656507 3.754712 22 H 5.622054 6.078899 6.533447 5.647750 5.161085 23 H 3.479849 4.030294 4.873156 4.463830 3.993490 24 H 4.053135 3.531806 2.183716 1.103580 2.180854 25 H 2.853935 2.171862 1.106912 2.174421 2.810752 26 H 2.183166 1.104385 2.178070 3.530936 4.004749 27 H 1.108698 2.194503 2.906287 3.532705 2.981267 28 H 3.998652 5.038092 5.786189 5.213213 4.235496 29 H 3.112930 3.602381 2.953146 2.192171 1.097485 30 H 4.177174 4.985212 4.729856 3.547668 2.219033 16 17 18 19 20 16 H 0.000000 17 H 2.463933 0.000000 18 H 4.342704 2.477344 0.000000 19 H 4.253743 2.735477 2.480486 0.000000 20 H 6.238309 5.948618 6.195871 3.827209 0.000000 21 H 5.052651 4.057678 5.006195 2.731893 3.053117 22 H 5.489846 5.468709 7.073520 4.953123 3.922828 23 H 3.163200 3.472561 5.507802 3.990899 4.630531 24 H 5.074584 3.877431 2.508003 1.770974 4.245969 25 H 3.879856 3.084006 1.770512 3.086050 6.111911 26 H 2.573229 1.771986 2.502901 3.876256 7.139249 27 H 1.773231 3.092050 3.895931 4.201306 6.240610 28 H 3.681173 4.798227 6.624633 4.989083 4.478474 29 H 4.104342 4.258812 3.929658 3.080788 3.994424 30 H 4.775626 5.224250 5.643107 3.782619 2.254369 21 22 23 24 25 21 H 0.000000 22 H 2.531572 0.000000 23 H 2.820986 2.398944 0.000000 24 H 4.273088 6.408235 5.473917 0.000000 25 H 5.631046 7.389015 5.685371 2.482747 0.000000 26 H 5.706742 7.042657 4.879070 4.347243 2.475350 27 H 5.737085 6.560567 4.474162 4.363543 2.759689 28 H 3.842317 2.641032 1.770086 6.138596 6.376980 29 H 4.793901 6.094586 4.950459 2.448813 2.816811 30 H 3.932519 4.481015 4.164192 3.926444 4.986986 26 27 28 29 30 26 H 0.000000 27 H 2.480577 0.000000 28 H 5.889742 4.707567 0.000000 29 H 4.439281 3.059197 4.944188 0.000000 30 H 6.001716 4.480013 3.603275 2.411601 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7022562 0.7227866 0.6146746 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4577528667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000064 -0.000133 -0.000104 Rot= 1.000000 0.000057 0.000039 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118288368395E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.46D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.20D-06 Max=8.65D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.40D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005472 0.000172628 0.000120358 2 6 0.000404738 0.000385026 -0.000297123 3 6 0.001401273 0.000211717 -0.002056648 4 6 0.000629485 -0.000442166 -0.000780576 5 6 -0.000943567 0.000714392 0.000646688 6 6 -0.000891621 0.000258223 0.001126702 7 1 0.000048147 -0.000174553 -0.000012435 8 1 -0.000152654 0.000050622 0.000163438 9 1 -0.000137370 0.000091507 0.000117588 10 6 0.000321989 0.000578482 0.000811195 11 6 0.000288957 0.000394458 0.001472992 12 6 -0.000584120 -0.001075830 0.000482206 13 6 -0.000431461 -0.001094105 -0.000824004 14 6 -0.000092541 -0.000440067 -0.000499561 15 6 0.000013980 0.000569079 -0.000020588 16 1 0.000031389 0.000010965 0.000249178 17 1 -0.000113171 -0.000151839 0.000099778 18 1 -0.000082571 -0.000163927 -0.000122178 19 1 -0.000044722 -0.000043405 -0.000011597 20 1 -0.000079507 -0.000047884 0.000174321 21 1 -0.000122636 0.000184896 -0.000037495 22 1 0.000085634 -0.000021882 -0.000119667 23 1 0.000193275 0.000170455 -0.000293127 24 1 0.000037780 -0.000037631 -0.000090984 25 1 0.000016611 -0.000048652 -0.000129257 26 1 -0.000061412 -0.000114641 0.000006362 27 1 0.000059887 0.000135865 0.000087384 28 1 0.000178946 -0.000158298 -0.000266521 29 1 -0.000005355 0.000114399 -0.000033428 30 1 0.000036088 -0.000027835 0.000036999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056648 RMS 0.000479397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007043926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.34439 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847648 -0.800520 -0.895849 2 6 0 0.557981 0.691322 -0.670483 3 6 0 1.544259 1.687347 -0.222254 4 6 0 2.819233 0.958912 0.253777 5 6 0 2.504089 -0.359266 0.983003 6 6 0 1.841903 -1.416534 0.077892 7 1 0 3.467542 0.749672 -0.618442 8 1 0 3.435670 -0.775595 1.409134 9 1 0 1.352303 -2.186339 0.702857 10 6 0 -0.776335 0.546920 -0.745430 11 6 0 -2.025039 1.290049 -0.523040 12 6 0 -2.623682 0.739697 0.791181 13 6 0 -2.677573 -0.800474 0.807663 14 6 0 -1.313799 -1.478611 0.552315 15 6 0 -0.719437 -0.989216 -0.770148 16 1 0 -1.860415 2.381028 -0.453662 17 1 0 -2.011661 1.096537 1.641925 18 1 0 -3.071405 -1.137708 1.784690 19 1 0 -0.624192 -1.243835 1.386726 20 1 0 2.626235 -1.950990 -0.492938 21 1 0 1.837013 -0.146865 1.841189 22 1 0 3.397771 1.623415 0.920640 23 1 0 1.114607 2.287250 0.608054 24 1 0 -1.432991 -2.575706 0.545060 25 1 0 -3.401960 -1.146010 0.045359 26 1 0 -3.638240 1.149559 0.940933 27 1 0 -2.728735 1.132233 -1.365206 28 1 0 1.790135 2.411747 -1.023335 29 1 0 -1.174488 -1.488854 -1.635038 30 1 0 1.169900 -1.008557 -1.935147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536324 0.000000 3 C 2.669921 1.471638 0.000000 4 C 2.881734 2.457462 1.543627 0.000000 5 C 2.543341 2.761356 2.561746 1.539052 0.000000 6 C 1.521903 2.579066 3.132532 2.574656 1.541276 7 H 3.056778 2.910611 2.176056 1.106730 2.173158 8 H 3.465750 3.841581 3.507841 2.173329 1.105785 9 H 2.175093 3.286023 3.987245 3.499451 2.177908 10 C 2.115548 1.344198 2.638075 3.754499 3.817045 11 C 3.572366 2.655599 3.603915 4.917324 5.049892 12 C 4.155535 3.501683 4.392815 5.473773 5.247719 13 C 3.915244 3.857354 5.007379 5.798026 5.203366 14 C 2.688650 3.115671 4.334944 4.807556 4.001836 15 C 1.583402 2.113277 3.548027 4.167231 3.723103 16 H 4.201355 2.958167 3.482319 4.941861 5.349963 17 H 4.267876 3.480587 4.058175 5.028264 4.790150 18 H 4.760038 4.748228 5.771751 6.437323 5.686370 19 H 2.751907 3.061776 3.985326 4.241797 3.275911 20 H 2.156222 3.360211 3.805449 3.010376 2.174145 21 H 2.982865 2.940574 2.776299 2.169648 1.107514 22 H 3.959574 3.385982 2.178486 1.104978 2.175680 23 H 3.444897 2.119309 1.110808 2.189919 3.012523 24 H 3.229368 4.014348 5.256083 5.537127 4.539272 25 H 4.366281 4.423726 5.706541 6.570950 6.031547 26 H 5.224918 4.518286 5.338587 6.496729 6.325071 27 H 4.092230 3.388148 4.457911 5.781963 5.926306 28 H 3.350104 2.145360 1.107673 2.191070 3.494801 29 H 2.260363 2.947030 4.413139 5.050643 4.654249 30 H 1.107821 2.205315 3.215905 3.373814 3.273720 6 7 8 9 10 6 C 0.000000 7 H 2.796432 0.000000 8 H 2.173270 2.537424 0.000000 9 H 1.105843 3.852301 2.613320 0.000000 10 C 3.374639 4.250615 4.912451 3.754909 0.000000 11 C 4.758146 5.519924 6.149758 4.999454 1.470020 12 C 5.009947 6.252212 6.276442 4.937403 2.410607 13 C 4.619281 6.496088 6.142811 4.262805 2.800406 14 C 3.191769 5.403437 4.877071 2.762542 2.464911 15 C 2.731710 4.536247 4.696788 2.809796 1.537389 16 H 5.330215 5.574549 6.440713 5.702625 2.150420 17 H 4.859185 5.937275 5.764762 4.793263 2.743642 18 H 5.208791 7.217692 6.527955 4.673241 3.808783 19 H 2.797231 4.973636 4.086836 2.294019 2.788555 20 H 1.107550 2.831453 2.377943 1.763014 4.228569 21 H 2.172856 3.084183 1.771349 2.385413 3.741861 22 H 3.517420 1.771178 2.448533 4.329618 4.621449 23 H 3.811568 3.066715 3.925568 4.480902 2.904535 24 H 3.505261 6.035486 5.262213 2.816801 3.441999 25 H 5.250938 7.157116 6.982140 4.910968 3.222618 26 H 6.112418 7.285856 7.346131 6.007530 3.376017 27 H 5.428580 6.252828 7.024006 5.651962 2.130394 28 H 3.983857 2.395856 4.334032 4.930905 3.184584 29 H 3.469579 5.252895 5.570393 3.512395 2.257057 30 H 2.161102 3.178716 4.046258 2.894738 2.760936 11 12 13 14 15 11 C 0.000000 12 C 1.545457 0.000000 13 C 2.562588 1.541201 0.000000 14 C 3.054133 2.587227 1.544329 0.000000 15 C 2.638316 3.008827 2.521786 1.530255 0.000000 16 H 1.105508 2.196856 3.518613 4.025865 3.572189 17 H 2.173637 1.107099 2.176713 2.881952 3.440683 18 H 3.509203 2.170753 1.106080 2.173510 3.475773 19 H 3.468450 2.878721 2.179049 1.107664 2.173938 20 H 5.669180 6.037416 5.580827 4.103604 3.492188 21 H 4.750763 4.667581 4.677271 3.655456 3.750210 22 H 5.621585 6.087332 6.542003 5.653063 5.161008 23 H 3.482981 4.050094 4.894334 4.481291 3.999798 24 H 4.054062 3.531320 2.183894 1.103574 2.180798 25 H 2.855412 2.172064 1.106906 2.174407 2.808125 26 H 2.182973 1.104418 2.177905 3.530061 4.002695 27 H 1.108755 2.194339 2.908493 3.534888 2.981932 28 H 4.007999 5.056679 5.799252 5.220341 4.234218 29 H 3.111637 3.599048 2.949563 2.191809 1.097609 30 H 4.181540 4.988038 4.729625 3.546432 2.219728 16 17 18 19 20 16 H 0.000000 17 H 2.462575 0.000000 18 H 4.342605 2.476951 0.000000 19 H 4.249106 2.732679 2.481630 0.000000 20 H 6.236822 5.946019 6.189679 3.820796 0.000000 21 H 5.032649 4.049450 5.007747 2.732656 3.053832 22 H 5.487367 5.482682 7.086651 4.961304 3.920439 23 H 3.160188 3.501462 5.535116 4.012270 4.632481 24 H 5.074381 3.875995 2.507772 1.770999 4.236157 25 H 3.881415 3.083986 1.770483 3.086233 6.105481 26 H 2.573339 1.771993 2.502962 3.874474 7.135338 27 H 1.773241 3.091651 3.897679 4.200944 6.240419 28 H 3.694859 4.825664 6.642154 5.000064 4.473685 29 H 4.103917 4.257181 3.926339 3.081221 3.995430 30 H 4.781934 5.229646 5.642920 3.782719 2.255895 21 22 23 24 25 21 H 0.000000 22 H 2.533232 0.000000 23 H 2.822659 2.398171 0.000000 24 H 4.274593 6.411703 5.490224 0.000000 25 H 5.627623 7.394064 5.701165 2.484064 0.000000 26 H 5.698208 7.051978 4.898439 4.347118 2.475383 27 H 5.723907 6.557471 4.472035 4.367708 2.762846 28 H 3.841118 2.642915 1.770103 6.141912 6.384168 29 H 4.791058 6.092886 4.952815 2.449673 2.811211 30 H 3.930429 4.477299 4.163325 3.922044 4.984296 26 27 28 29 30 26 H 0.000000 27 H 2.479068 0.000000 28 H 5.909206 4.708951 0.000000 29 H 4.434741 3.059181 4.937394 0.000000 30 H 6.003959 4.484102 3.593685 2.411827 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7032758 0.7226100 0.6143048 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4520501893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000064 -0.000123 -0.000111 Rot= 1.000000 0.000054 0.000040 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115578867736E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.44D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=8.58D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.85D-08 Max=2.72D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.39D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005318 0.000138451 0.000130116 2 6 0.000387644 0.000339677 -0.000280400 3 6 0.001315357 0.000182152 -0.001974333 4 6 0.000590581 -0.000386182 -0.000733061 5 6 -0.000870849 0.000713114 0.000599347 6 6 -0.000803976 0.000263301 0.001061882 7 1 0.000046660 -0.000160147 -0.000008622 8 1 -0.000142678 0.000053996 0.000152908 9 1 -0.000123122 0.000086367 0.000111067 10 6 0.000313312 0.000526535 0.000788344 11 6 0.000308391 0.000389198 0.001434333 12 6 -0.000536964 -0.001008834 0.000469378 13 6 -0.000449986 -0.001018624 -0.000816831 14 6 -0.000149070 -0.000449541 -0.000493069 15 6 0.000006802 0.000519895 -0.000003557 16 1 0.000036272 0.000008751 0.000241859 17 1 -0.000105355 -0.000147848 0.000095230 18 1 -0.000084263 -0.000154576 -0.000121848 19 1 -0.000048706 -0.000049298 -0.000010876 20 1 -0.000071087 -0.000040342 0.000163129 21 1 -0.000113221 0.000176186 -0.000037947 22 1 0.000077575 -0.000016993 -0.000111375 23 1 0.000182790 0.000158641 -0.000284853 24 1 0.000026503 -0.000037568 -0.000091222 25 1 0.000013450 -0.000039445 -0.000126910 26 1 -0.000055259 -0.000104411 0.000007864 27 1 0.000059971 0.000135142 0.000087612 28 1 0.000166056 -0.000156273 -0.000253198 29 1 -0.000004087 0.000108537 -0.000031376 30 1 0.000032576 -0.000029860 0.000036409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974333 RMS 0.000456093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007436447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.52277 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847598 -0.799840 -0.895129 2 6 0 0.560015 0.692956 -0.671994 3 6 0 1.551229 1.688189 -0.232767 4 6 0 2.822359 0.956990 0.249909 5 6 0 2.499524 -0.355455 0.986117 6 6 0 1.837745 -1.415081 0.083510 7 1 0 3.471300 0.739592 -0.619824 8 1 0 3.427524 -0.772582 1.419084 9 1 0 1.344569 -2.181198 0.710181 10 6 0 -0.774695 0.549649 -0.741209 11 6 0 -2.023279 1.292132 -0.515360 12 6 0 -2.626505 0.734373 0.793726 13 6 0 -2.680049 -0.805830 0.803231 14 6 0 -1.314739 -1.481073 0.549657 15 6 0 -0.719402 -0.986508 -0.770130 16 1 0 -1.857756 2.382490 -0.438218 17 1 0 -2.017920 1.087348 1.648548 18 1 0 -3.077135 -1.147628 1.777343 19 1 0 -0.627377 -1.247145 1.386177 20 1 0 2.622293 -1.953691 -0.482988 21 1 0 1.829135 -0.135546 1.839826 22 1 0 3.402662 1.622804 0.913846 23 1 0 1.125198 2.298505 0.591648 24 1 0 -1.431663 -2.578382 0.539153 25 1 0 -3.401478 -1.148516 0.036852 26 1 0 -3.641822 1.143129 0.941576 27 1 0 -2.725260 1.140810 -1.360218 28 1 0 1.801120 2.403264 -1.040981 29 1 0 -1.174833 -1.482152 -1.637285 30 1 0 1.171951 -1.010561 -1.933020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536532 0.000000 3 C 2.669102 1.471705 0.000000 4 C 2.880494 2.457197 1.543826 0.000000 5 C 2.542721 2.758658 2.561527 1.539070 0.000000 6 C 1.522054 2.578216 3.132476 2.573688 1.541252 7 H 3.054416 2.912126 2.176310 1.106717 2.173136 8 H 3.465883 3.839664 3.507775 2.173617 1.105730 9 H 2.175351 3.284311 3.987984 3.499134 2.177935 10 C 2.115809 1.344165 2.639074 3.753270 3.810955 11 C 3.572465 2.656493 3.607468 4.917129 5.042294 12 C 4.156372 3.507700 4.406463 5.480457 5.244131 13 C 3.915195 3.862727 5.019675 5.804325 5.202332 14 C 2.688342 3.119861 4.343982 4.811401 4.000765 15 C 1.583021 2.113560 3.549440 4.166741 3.720768 16 H 4.201777 2.958850 3.485031 4.940551 5.339566 17 H 4.271179 3.490876 4.079116 5.039989 4.788298 18 H 4.760944 4.755613 5.788277 6.447208 5.687944 19 H 2.753178 3.067565 3.997935 4.248528 3.276075 20 H 2.156566 3.360573 3.804350 3.008194 2.174328 21 H 2.980718 2.933653 2.774685 2.169784 1.107520 22 H 3.958529 3.385284 2.178715 1.104931 2.175865 23 H 3.447797 2.119908 1.110697 2.190160 3.014611 24 H 3.227291 4.016878 5.262806 5.538882 4.538217 25 H 4.364035 4.425710 5.713921 6.573788 6.029251 26 H 5.225276 4.523461 5.352005 6.503744 6.321699 27 H 4.092401 3.386334 4.456358 5.779478 5.919668 28 H 3.345199 2.145146 1.107695 2.191126 3.493912 29 H 2.259772 2.944924 4.410799 5.048609 4.653234 30 H 1.107621 2.206042 3.212158 3.370502 3.273069 6 7 8 9 10 6 C 0.000000 7 H 2.793885 0.000000 8 H 2.173467 2.538844 0.000000 9 H 1.105837 3.850053 2.612555 0.000000 10 C 3.371227 4.251975 4.906507 3.749045 0.000000 11 C 4.753436 5.523280 6.141366 4.990829 1.470119 12 C 5.005406 6.259503 6.270028 4.927166 2.412332 13 C 4.615154 6.500193 6.138634 4.254156 2.802319 14 C 3.187445 5.404184 4.873081 2.754608 2.466133 15 C 2.729721 4.534754 4.694190 2.806881 1.537424 16 H 5.324516 5.579511 6.429482 5.692184 2.150379 17 H 4.855683 5.949621 5.758894 4.782286 2.746938 18 H 5.205444 7.224265 6.525304 4.664608 3.811178 19 H 2.793201 4.976978 4.082709 2.284293 2.788537 20 H 1.107491 2.827244 2.379348 1.762949 4.227637 21 H 2.173000 3.084226 1.771352 2.386545 3.729767 22 H 3.516698 1.771135 2.448215 4.329857 4.619652 23 H 3.815317 3.066280 3.926440 4.486637 2.905959 24 H 3.499987 6.032514 5.258031 2.809710 3.443183 25 H 5.246207 7.157601 6.977618 4.903546 3.223217 26 H 6.107895 7.293650 7.339865 5.997399 3.377040 27 H 5.425675 6.253521 7.017289 5.646752 2.130105 28 H 3.980651 2.394720 4.333948 4.928722 3.187566 29 H 3.470052 5.249564 5.570150 3.513780 2.256386 30 H 2.161784 3.174040 4.047325 2.895980 2.764796 11 12 13 14 15 11 C 0.000000 12 C 1.545536 0.000000 13 C 2.563489 1.541162 0.000000 14 C 3.054007 2.586213 1.544126 0.000000 15 C 2.637651 3.007344 2.520366 1.529986 0.000000 16 H 1.105545 2.196577 3.518913 4.024659 3.571577 17 H 2.173583 1.107108 2.176488 2.880766 3.440499 18 H 3.509919 2.170829 1.106073 2.173577 3.474836 19 H 3.465879 2.876443 2.179001 1.107680 2.173950 20 H 5.667253 6.033702 5.575551 4.097553 3.490675 21 H 4.735637 4.658735 4.675099 3.654986 3.745804 22 H 5.620748 6.095457 6.550562 5.658671 5.160978 23 H 3.485851 4.069719 4.915441 4.498918 4.006032 24 H 4.054984 3.530836 2.184067 1.103571 2.180735 25 H 2.856770 2.172259 1.106901 2.174406 2.805530 26 H 2.182784 1.104451 2.177749 3.529215 4.000729 27 H 1.108810 2.194178 2.910664 3.537155 2.982810 28 H 4.017079 5.074959 5.812081 5.227502 4.232841 29 H 3.110503 3.595851 2.946049 2.191413 1.097742 30 H 4.185887 4.990811 4.729364 3.545235 2.220384 16 17 18 19 20 16 H 0.000000 17 H 2.461227 0.000000 18 H 4.342503 2.476619 0.000000 19 H 4.244585 2.729892 2.482787 0.000000 20 H 6.235007 5.943311 6.184036 3.814884 0.000000 21 H 5.012300 4.041274 5.009960 2.734209 3.054540 22 H 5.484268 5.496291 7.099907 4.970001 3.918092 23 H 3.156848 3.530316 5.562491 4.034157 4.634361 24 H 5.074157 3.874537 2.507538 1.771021 4.227241 25 H 3.882882 3.083972 1.770454 3.086428 6.099537 26 H 2.573468 1.771999 2.502988 3.872720 7.131537 27 H 1.773250 3.091256 3.899366 4.200730 6.240336 28 H 3.708252 4.852863 6.659517 5.011405 4.468640 29 H 4.103609 4.255564 3.923053 3.081600 3.996613 30 H 4.788147 5.234895 5.642721 3.782938 2.257339 21 22 23 24 25 21 H 0.000000 22 H 2.534801 0.000000 23 H 2.824549 2.397337 0.000000 24 H 4.276915 6.415688 5.506752 0.000000 25 H 5.624601 7.399030 5.716690 2.485356 0.000000 26 H 5.689749 7.060851 4.917502 4.346999 2.475466 27 H 5.710681 6.554015 4.469459 4.371887 2.765880 28 H 3.839972 2.644882 1.770120 6.145284 6.390923 29 H 4.788264 6.091181 4.954962 2.450422 2.805708 30 H 3.928347 4.473850 4.162457 3.917717 4.981533 26 27 28 29 30 26 H 0.000000 27 H 2.477569 0.000000 28 H 5.928246 4.709970 0.000000 29 H 4.430425 3.059497 4.930348 0.000000 30 H 6.006171 4.488290 3.584103 2.411897 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7043178 0.7223995 0.6139124 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4432963090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000065 -0.000113 -0.000117 Rot= 1.000000 0.000050 0.000040 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113001499595E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=8.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.85D-08 Max=2.66D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.38D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005023 0.000107747 0.000138010 2 6 0.000369980 0.000298019 -0.000264746 3 6 0.001231149 0.000154834 -0.001890623 4 6 0.000552477 -0.000333968 -0.000687776 5 6 -0.000800901 0.000707964 0.000553932 6 6 -0.000724787 0.000265962 0.001001645 7 1 0.000045041 -0.000146453 -0.000005285 8 1 -0.000132829 0.000056613 0.000142475 9 1 -0.000110416 0.000081740 0.000105131 10 6 0.000303797 0.000477799 0.000763049 11 6 0.000323890 0.000382046 0.001393284 12 6 -0.000490924 -0.000944572 0.000456397 13 6 -0.000463275 -0.000946073 -0.000807536 14 6 -0.000197117 -0.000455210 -0.000485573 15 6 0.000000718 0.000473645 0.000010666 16 1 0.000040362 0.000006495 0.000234151 17 1 -0.000097662 -0.000143712 0.000090583 18 1 -0.000085320 -0.000145447 -0.000121285 19 1 -0.000051929 -0.000054149 -0.000010380 20 1 -0.000063657 -0.000033942 0.000152847 21 1 -0.000103986 0.000167507 -0.000037926 22 1 0.000069984 -0.000012447 -0.000103556 23 1 0.000172405 0.000147057 -0.000276064 24 1 0.000016594 -0.000037227 -0.000090955 25 1 0.000010850 -0.000030871 -0.000124227 26 1 -0.000049352 -0.000094776 0.000009453 27 1 0.000059759 0.000133768 0.000087677 28 1 0.000153605 -0.000153656 -0.000239742 29 1 -0.000002878 0.000102787 -0.000029404 30 1 0.000029447 -0.000031481 0.000035781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890623 RMS 0.000433599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007845142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.70115 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847549 -0.799292 -0.894331 2 6 0 0.562053 0.694445 -0.673497 3 6 0 1.558087 1.688924 -0.243344 4 6 0 2.825433 0.955254 0.246093 5 6 0 2.495115 -0.351482 0.989142 6 6 0 1.833801 -1.413545 0.089088 7 1 0 3.475117 0.729890 -0.621036 8 1 0 3.419591 -0.769244 1.428844 9 1 0 1.337266 -2.176065 0.717479 10 6 0 -0.773028 0.552249 -0.736919 11 6 0 -2.021348 1.294278 -0.507521 12 6 0 -2.629216 0.729132 0.796329 13 6 0 -2.682713 -0.811061 0.798627 14 6 0 -1.315982 -1.483686 0.546906 15 6 0 -0.719396 -0.983914 -0.770040 16 1 0 -1.854698 2.383917 -0.422500 17 1 0 -2.023977 1.077974 1.655225 18 1 0 -3.083224 -1.157473 1.769693 19 1 0 -0.630914 -1.250922 1.385645 20 1 0 2.618587 -1.956118 -0.473172 21 1 0 1.821490 -0.124218 1.838374 22 1 0 3.407298 1.622440 0.907205 23 1 0 1.135642 2.309601 0.575011 24 1 0 -1.430902 -2.581167 0.532972 25 1 0 -3.401154 -1.150606 0.028063 26 1 0 -3.645190 1.136998 0.942356 27 1 0 -2.721657 1.149720 -1.355016 28 1 0 1.811857 2.394537 -1.058666 29 1 0 -1.175121 -1.475493 -1.639531 30 1 0 1.173909 -1.012769 -1.930824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536725 0.000000 3 C 2.668308 1.471769 0.000000 4 C 2.879414 2.456940 1.544017 0.000000 5 C 2.542141 2.755914 2.561308 1.539088 0.000000 6 C 1.522207 2.577305 3.132386 2.572779 1.541237 7 H 3.052409 2.913752 2.176558 1.106703 2.173118 8 H 3.466043 3.837675 3.507706 2.173894 1.105676 9 H 2.175606 3.282621 3.988744 3.498858 2.177962 10 C 2.116060 1.344130 2.640027 3.752019 3.804836 11 C 3.572566 2.657313 3.610802 4.916723 5.034577 12 C 4.157199 3.513658 4.419913 5.486993 5.240580 13 C 3.915226 3.868101 5.031899 5.810752 5.201674 14 C 2.688201 3.124204 4.353185 4.815624 4.000239 15 C 1.582672 2.113841 3.550831 4.166379 3.718571 16 H 4.202092 2.959392 3.487436 4.938798 5.328791 17 H 4.274345 3.501085 4.099879 5.051485 4.786356 18 H 4.761963 4.763069 5.804831 6.457337 5.690057 19 H 2.754653 3.073710 4.010988 4.255834 3.276929 20 H 2.156896 3.360796 3.803132 3.006030 2.174503 21 H 2.978585 2.926754 2.773160 2.169912 1.107527 22 H 3.957604 3.384555 2.178936 1.104886 2.176042 23 H 3.450678 2.120496 1.110587 2.190397 3.016793 24 H 3.225463 4.019587 5.269763 5.541206 4.537973 25 H 4.361847 4.427575 5.721072 6.576669 6.027293 26 H 5.225642 4.528546 5.365127 6.510512 6.318315 27 H 4.092690 3.384450 4.454522 5.776814 5.912986 28 H 3.340275 2.144919 1.107718 2.191180 3.492990 29 H 2.259151 2.942725 4.408322 5.046637 4.652306 30 H 1.107430 2.206766 3.208477 3.367434 3.272474 6 7 8 9 10 6 C 0.000000 7 H 2.791506 0.000000 8 H 2.173661 2.540176 0.000000 9 H 1.105830 3.847935 2.611755 0.000000 10 C 3.367817 4.253437 4.900503 3.743302 0.000000 11 C 4.748728 5.526532 6.132818 4.982388 1.470215 12 C 5.000977 6.266723 6.263648 4.917252 2.414036 13 C 4.611435 6.504525 6.134904 4.246181 2.804177 14 C 3.183653 5.405426 4.869691 2.747400 2.467394 15 C 2.727911 4.533571 4.691736 2.804246 1.537456 16 H 5.318596 5.584098 6.417790 5.681691 2.150320 17 H 4.852103 5.961759 5.752904 4.771382 2.750202 18 H 5.202609 7.231153 6.523305 4.656760 3.813562 19 H 2.789682 4.980952 4.079274 2.275097 2.788709 20 H 1.107435 2.823145 2.380744 1.762899 4.226644 21 H 2.173136 3.084264 1.771356 2.387667 3.717697 22 H 3.516022 1.771092 2.447940 4.330089 4.617746 23 H 3.819079 3.065806 3.927435 4.492455 2.907313 24 H 3.495520 6.030245 5.254801 2.803730 3.444375 25 H 5.241910 7.158261 6.973536 4.896885 3.223656 26 H 6.103497 7.301281 7.333591 5.987638 3.378048 27 H 5.422911 6.254199 7.010509 5.641892 2.129829 28 H 3.977349 2.393535 4.333824 4.926493 3.190482 29 H 3.470673 5.246500 5.570018 3.515449 2.255688 30 H 2.162434 3.169852 4.048427 2.897146 2.768619 11 12 13 14 15 11 C 0.000000 12 C 1.545613 0.000000 13 C 2.564348 1.541123 0.000000 14 C 3.053922 2.585219 1.543938 0.000000 15 C 2.637074 3.005903 2.518970 1.529716 0.000000 16 H 1.105583 2.196300 3.519182 4.023470 3.570992 17 H 2.173537 1.107117 2.176268 2.879536 3.440236 18 H 3.510608 2.170907 1.106065 2.173654 3.473910 19 H 3.463442 2.874216 2.178979 1.107692 2.173960 20 H 5.665267 6.030061 5.570675 4.092014 3.489333 21 H 4.720462 4.650038 4.673401 3.655103 3.741525 22 H 5.619549 6.103261 6.559112 5.664557 5.160992 23 H 3.488458 4.089135 4.936433 4.516666 4.012178 24 H 4.055901 3.530353 2.184235 1.103570 2.180664 25 H 2.858002 2.172449 1.106896 2.174416 2.802959 26 H 2.182600 1.104482 2.177602 3.528395 3.998854 27 H 1.108863 2.194020 2.912792 3.539500 2.983898 28 H 4.025890 5.092908 5.824650 5.234677 4.231369 29 H 3.109531 3.592795 2.942604 2.190985 1.097884 30 H 4.190217 4.993530 4.729072 3.544074 2.221003 16 17 18 19 20 16 H 0.000000 17 H 2.459895 0.000000 18 H 4.342399 2.476354 0.000000 19 H 4.240175 2.727096 2.483959 0.000000 20 H 6.232877 5.940471 6.178910 3.809431 0.000000 21 H 4.991658 4.033166 5.012840 2.736551 3.055236 22 H 5.480562 5.509512 7.113275 4.979183 3.915812 23 H 3.153202 3.559068 5.589875 4.056497 4.636181 24 H 5.073913 3.873048 2.507300 1.771041 4.219167 25 H 3.884249 3.083965 1.770424 3.086637 6.094044 26 H 2.573616 1.772003 2.502975 3.870985 7.127832 27 H 1.773259 3.090867 3.900984 4.200656 6.240360 28 H 3.721349 4.879771 6.676691 5.023062 4.463387 29 H 4.103418 4.253959 3.919796 3.081929 3.997951 30 H 4.794265 5.239983 5.642512 3.783262 2.258706 21 22 23 24 25 21 H 0.000000 22 H 2.536272 0.000000 23 H 2.826650 2.396448 0.000000 24 H 4.280039 6.420167 5.523453 0.000000 25 H 5.621985 7.403897 5.731902 2.486631 0.000000 26 H 5.681382 7.069262 4.936222 4.346886 2.475604 27 H 5.697443 6.550206 4.466440 4.376079 2.768777 28 H 3.838888 2.646925 1.770135 6.148693 6.397226 29 H 4.785546 6.089468 4.956890 2.451062 2.800294 30 H 3.926288 4.470655 4.161588 3.913464 4.978698 26 27 28 29 30 26 H 0.000000 27 H 2.476084 0.000000 28 H 5.946835 4.710641 0.000000 29 H 4.426340 3.060142 4.923066 0.000000 30 H 6.008358 4.492588 3.574545 2.411826 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7053804 0.7221577 0.6135005 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4317577281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000065 -0.000103 -0.000122 Rot= 1.000000 0.000047 0.000040 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110551899637E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.18D-06 Max=8.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004581 0.000080400 0.000144175 2 6 0.000351865 0.000259951 -0.000250031 3 6 0.001148894 0.000129738 -0.001805690 4 6 0.000515326 -0.000285679 -0.000644835 5 6 -0.000733873 0.000699233 0.000510575 6 6 -0.000653644 0.000266473 0.000945723 7 1 0.000043274 -0.000133505 -0.000002426 8 1 -0.000123157 0.000058515 0.000132211 9 1 -0.000099147 0.000077597 0.000099716 10 6 0.000293515 0.000432240 0.000735522 11 6 0.000335616 0.000373116 0.001349918 12 6 -0.000446222 -0.000883064 0.000443174 13 6 -0.000471498 -0.000876472 -0.000795898 14 6 -0.000237153 -0.000457314 -0.000477241 15 6 -0.000004371 0.000430318 0.000022148 16 1 0.000043691 0.000004215 0.000226077 17 1 -0.000090145 -0.000139422 0.000085852 18 1 -0.000085720 -0.000136529 -0.000120437 19 1 -0.000054424 -0.000058037 -0.000010098 20 1 -0.000057165 -0.000028570 0.000143424 21 1 -0.000094977 0.000158907 -0.000037480 22 1 0.000062891 -0.000008273 -0.000096238 23 1 0.000162160 0.000135731 -0.000266763 24 1 0.000007968 -0.000036627 -0.000090244 25 1 0.000008759 -0.000022950 -0.000121164 26 1 -0.000043717 -0.000085753 0.000011077 27 1 0.000059269 0.000131775 0.000087556 28 1 0.000141611 -0.000150457 -0.000226204 29 1 -0.000001730 0.000097160 -0.000027522 30 1 0.000026685 -0.000032717 0.000035124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805690 RMS 0.000411829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.008270897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 10.87953 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847502 -0.798871 -0.893458 2 6 0 0.564091 0.695794 -0.674994 3 6 0 1.564820 1.689554 -0.253967 4 6 0 2.828453 0.953702 0.242326 5 6 0 2.490868 -0.347359 0.992075 6 6 0 1.830052 -1.411931 0.094636 7 1 0 3.478981 0.720569 -0.622093 8 1 0 3.411890 -0.765599 1.438390 9 1 0 1.330349 -2.170920 0.724776 10 6 0 -0.771338 0.554722 -0.732572 11 6 0 -2.019254 1.296480 -0.499532 12 6 0 -2.631808 0.723976 0.798991 13 6 0 -2.685552 -0.816160 0.793856 14 6 0 -1.317511 -1.486441 0.544061 15 6 0 -0.719418 -0.981435 -0.769885 16 1 0 -1.851256 2.385300 -0.406528 17 1 0 -2.029814 1.068421 1.661943 18 1 0 -3.089656 -1.167233 1.761743 19 1 0 -0.634783 -1.255142 1.385122 20 1 0 2.615091 -1.958310 -0.463464 21 1 0 1.814103 -0.112894 1.836852 22 1 0 3.411682 1.622323 0.900708 23 1 0 1.145921 2.320519 0.558172 24 1 0 -1.430683 -2.584052 0.526528 25 1 0 -3.400976 -1.152279 0.019001 26 1 0 -3.648333 1.131164 0.943288 27 1 0 -2.717939 1.158941 -1.349599 28 1 0 1.822329 2.385588 -1.076353 29 1 0 -1.175350 -1.468885 -1.641778 30 1 0 1.175787 -1.015172 -1.928559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536903 0.000000 3 C 2.667537 1.471829 0.000000 4 C 2.878486 2.456689 1.544200 0.000000 5 C 2.541604 2.753135 2.561094 1.539106 0.000000 6 C 1.522360 2.576334 3.132266 2.571933 1.541229 7 H 3.050740 2.915474 2.176800 1.106688 2.173104 8 H 3.466224 3.835625 3.507637 2.174158 1.105623 9 H 2.175855 3.280939 3.989509 3.498619 2.177987 10 C 2.116303 1.344094 2.640936 3.750747 3.798703 11 C 3.572668 2.658060 3.613917 4.916107 5.026758 12 C 4.158009 3.519545 4.433142 5.493368 5.237065 13 C 3.915328 3.873462 5.044026 5.817288 5.201383 14 C 2.688214 3.128685 4.362525 4.820202 4.000246 15 C 1.582352 2.114119 3.552196 4.166138 3.716516 16 H 4.202301 2.959798 3.489543 4.936614 5.317664 17 H 4.277359 3.511192 4.120427 5.062730 4.784321 18 H 4.763087 4.770579 5.821381 6.467689 5.692699 19 H 2.756316 3.080183 4.024439 4.263681 3.278452 20 H 2.157213 3.360895 3.801825 3.003910 2.174670 21 H 2.976487 2.919910 2.771730 2.170034 1.107535 22 H 3.956795 3.383794 2.179150 1.104843 2.176211 23 H 3.453531 2.121074 1.110479 2.190630 3.019060 24 H 3.223873 4.022459 5.276924 5.544070 4.538512 25 H 4.359707 4.429307 5.727972 6.579575 6.025661 26 H 5.226012 4.533531 5.377935 6.517023 6.314919 27 H 4.093099 3.382502 4.452413 5.773976 5.906271 28 H 3.335343 2.144680 1.107741 2.191231 3.492039 29 H 2.258502 2.940437 4.405711 5.044721 4.651468 30 H 1.107245 2.207488 3.204863 3.364597 3.271928 6 7 8 9 10 6 C 0.000000 7 H 2.789306 0.000000 8 H 2.173851 2.541415 0.000000 9 H 1.105823 3.845957 2.610935 0.000000 10 C 3.364406 4.254987 4.894458 3.737656 0.000000 11 C 4.744016 5.529672 6.124135 4.974096 1.470308 12 C 4.996640 6.273853 6.257312 4.907609 2.415716 13 C 4.608094 6.509064 6.131621 4.238821 2.805979 14 C 3.180360 5.407138 4.866895 2.740863 2.468692 15 C 2.726265 4.532682 4.689431 2.801862 1.537487 16 H 5.312454 5.588311 6.405669 5.671120 2.150243 17 H 4.848420 5.973663 5.746803 4.760495 2.753426 18 H 5.200255 7.238333 6.521960 4.649638 3.815932 19 H 2.786637 4.985519 4.076524 2.266373 2.789065 20 H 1.107380 2.819196 2.382120 1.762862 4.225594 21 H 2.173263 3.084298 1.771361 2.388766 3.705692 22 H 3.515395 1.771049 2.447708 4.330311 4.615737 23 H 3.822837 3.065295 3.928552 4.498310 2.908598 24 H 3.491818 6.028653 5.252502 2.798799 3.445573 25 H 5.238015 7.159076 6.969887 4.890929 3.223928 26 H 6.099201 7.308735 7.327318 5.978192 3.379038 27 H 5.420279 6.254857 7.003680 5.637343 2.129567 28 H 3.973969 2.392307 4.333660 4.924213 3.193331 29 H 3.471429 5.243688 5.569992 3.517380 2.254965 30 H 2.163054 3.166126 4.049542 2.898246 2.772407 11 12 13 14 15 11 C 0.000000 12 C 1.545686 0.000000 13 C 2.565162 1.541083 0.000000 14 C 3.053879 2.584243 1.543765 0.000000 15 C 2.636581 3.004503 2.517595 1.529445 0.000000 16 H 1.105623 2.196026 3.519420 4.022298 3.570433 17 H 2.173499 1.107125 2.176055 2.878256 3.439890 18 H 3.511269 2.170988 1.106055 2.173739 3.472995 19 H 3.461135 2.872032 2.178980 1.107700 2.173967 20 H 5.663224 6.026475 5.566163 4.086945 3.488141 21 H 4.705279 4.641512 4.672185 3.655810 3.737402 22 H 5.617999 6.110740 6.567638 5.670703 5.161048 23 H 3.490806 4.108306 4.957266 4.534494 4.018224 24 H 4.056814 3.529871 2.184400 1.103570 2.180589 25 H 2.859099 2.172633 1.106892 2.174438 2.800408 26 H 2.182421 1.104512 2.177464 3.527601 3.997072 27 H 1.108914 2.193866 2.914871 3.541919 2.985191 28 H 4.034432 5.110499 5.836939 5.241845 4.229804 29 H 3.108720 3.589883 2.939230 2.190527 1.098034 30 H 4.194536 4.996193 4.728751 3.542947 2.221590 16 17 18 19 20 16 H 0.000000 17 H 2.458582 0.000000 18 H 4.342295 2.476161 0.000000 19 H 4.235875 2.724278 2.485151 0.000000 20 H 6.230445 5.937475 6.174260 3.804392 0.000000 21 H 4.970773 4.025146 5.016385 2.739678 3.055912 22 H 5.476268 5.522333 7.126738 4.988822 3.913625 23 H 3.149272 3.587667 5.617215 4.079228 4.637950 24 H 5.073651 3.871523 2.507055 1.771057 4.211879 25 H 3.885507 3.083967 1.770394 3.086858 6.088967 26 H 2.573780 1.772006 2.502922 3.869258 7.124204 27 H 1.773267 3.090484 3.902526 4.200718 6.240488 28 H 3.734152 4.906343 6.693648 5.034995 4.457976 29 H 4.103344 4.252365 3.916570 3.082210 3.999425 30 H 4.800289 5.244897 5.642292 3.783679 2.260002 21 22 23 24 25 21 H 0.000000 22 H 2.537637 0.000000 23 H 2.828955 2.395512 0.000000 24 H 4.283948 6.425115 5.540280 0.000000 25 H 5.619782 7.408652 5.746764 2.487894 0.000000 26 H 5.673125 7.077207 4.954569 4.346780 2.475803 27 H 5.684227 6.546056 4.462988 4.380283 2.771523 28 H 3.837869 2.649035 1.770151 6.152124 6.403063 29 H 4.782929 6.087747 4.958595 2.451600 2.794966 30 H 3.924267 4.467702 4.160716 3.909287 4.975796 26 27 28 29 30 26 H 0.000000 27 H 2.474618 0.000000 28 H 5.964954 4.710982 0.000000 29 H 4.422496 3.061114 4.915562 0.000000 30 H 6.010524 4.497005 3.565030 2.411627 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7064619 0.7218872 0.6130723 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4177146967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000064 -0.000094 -0.000126 Rot= 1.000000 0.000043 0.000040 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108226194059E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=8.38D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003997 0.000056268 0.000148773 2 6 0.000333410 0.000225350 -0.000236113 3 6 0.001068819 0.000106828 -0.001719706 4 6 0.000479279 -0.000241406 -0.000604309 5 6 -0.000669881 0.000687215 0.000469364 6 6 -0.000590049 0.000265099 0.000893788 7 1 0.000041347 -0.000121330 -0.000000037 8 1 -0.000113707 0.000059747 0.000122179 9 1 -0.000089198 0.000073900 0.000094755 10 6 0.000282535 0.000389816 0.000706004 11 6 0.000343744 0.000362528 0.001304313 12 6 -0.000403057 -0.000824295 0.000429627 13 6 -0.000474900 -0.000809822 -0.000781755 14 6 -0.000269694 -0.000456125 -0.000468208 15 6 -0.000008549 0.000389868 0.000031010 16 1 0.000046289 0.000001925 0.000217656 17 1 -0.000082844 -0.000134970 0.000081052 18 1 -0.000085458 -0.000127811 -0.000119260 19 1 -0.000056232 -0.000061039 -0.000010017 20 1 -0.000051553 -0.000024117 0.000134795 21 1 -0.000086238 0.000150424 -0.000036658 22 1 0.000056317 -0.000004500 -0.000089440 23 1 0.000152094 0.000124691 -0.000256965 24 1 0.000000537 -0.000035785 -0.000089142 25 1 0.000007119 -0.000015690 -0.000117693 26 1 -0.000038368 -0.000077345 0.000012689 27 1 0.000058519 0.000129191 0.000087228 28 1 0.000130087 -0.000146696 -0.000212636 29 1 -0.000000641 0.000091667 -0.000025738 30 1 0.000024268 -0.000033585 0.000034444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719706 RMS 0.000390702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.008715675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.05791 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847458 -0.798572 -0.892512 2 6 0 0.566124 0.697008 -0.676485 3 6 0 1.571420 1.690081 -0.264621 4 6 0 2.831413 0.952332 0.238604 5 6 0 2.486787 -0.343095 0.994917 6 6 0 1.826481 -1.410246 0.100169 7 1 0 3.482877 0.711628 -0.623011 8 1 0 3.404434 -0.761665 1.447701 9 1 0 1.323774 -2.165744 0.732098 10 6 0 -0.769627 0.557068 -0.728181 11 6 0 -2.017004 1.298729 -0.491403 12 6 0 -2.634273 0.718907 0.801711 13 6 0 -2.688550 -0.821126 0.788923 14 6 0 -1.319309 -1.489329 0.541121 15 6 0 -0.719464 -0.979068 -0.769675 16 1 0 -1.847448 2.386630 -0.390324 17 1 0 -2.035416 1.058697 1.668692 18 1 0 -3.096408 -1.176900 1.753501 19 1 0 -0.638962 -1.259786 1.384594 20 1 0 2.611775 -1.960307 -0.453838 21 1 0 1.806994 -0.101582 1.835278 22 1 0 3.415820 1.622452 0.894345 23 1 0 1.156021 2.331236 0.541165 24 1 0 -1.430979 -2.587030 0.519829 25 1 0 -3.400928 -1.153535 0.009680 26 1 0 -3.651247 1.125625 0.944384 27 1 0 -2.714114 1.168451 -1.343965 28 1 0 1.832525 2.376438 -1.094007 29 1 0 -1.175517 -1.462332 -1.644030 30 1 0 1.177598 -1.017761 -1.926224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537067 0.000000 3 C 2.666788 1.471885 0.000000 4 C 2.877701 2.456443 1.544375 0.000000 5 C 2.541111 2.750335 2.560886 1.539125 0.000000 6 C 1.522514 2.575308 3.132117 2.571153 1.541230 7 H 3.049388 2.917280 2.177035 1.106673 2.173091 8 H 3.466422 3.833522 3.507570 2.174408 1.105572 9 H 2.176097 3.279251 3.990259 3.498416 2.178010 10 C 2.116537 1.344056 2.641800 3.749453 3.792571 11 C 3.572772 2.658735 3.616818 4.915287 5.018851 12 C 4.158796 3.525349 4.446133 5.499573 5.233587 13 C 3.915493 3.878795 5.056031 5.823915 5.201447 14 C 2.688370 3.133288 4.371977 4.825114 4.000769 15 C 1.582060 2.114392 3.553531 4.166012 3.714605 16 H 4.202406 2.960074 3.491366 4.934014 5.306211 17 H 4.280208 3.521177 4.140725 5.073706 4.782187 18 H 4.764304 4.778127 5.837894 6.478240 5.695853 19 H 2.758147 3.086959 4.038243 4.272032 3.280622 20 H 2.157516 3.360890 3.800457 3.001863 2.174830 21 H 2.974448 2.913152 2.770402 2.170146 1.107544 22 H 3.956095 3.383004 2.179354 1.104802 2.176371 23 H 3.456347 2.121639 1.110372 2.190858 3.021403 24 H 3.222509 4.025480 5.284263 5.547446 4.539807 25 H 4.357607 4.430896 5.734600 6.582489 6.024342 26 H 5.226382 4.538408 5.390412 6.523269 6.311509 27 H 4.093627 3.380496 4.450043 5.770971 5.899535 28 H 3.330412 2.144431 1.107765 2.191280 3.491063 29 H 2.257828 2.938062 4.402969 5.042856 4.650721 30 H 1.107066 2.208207 3.201316 3.361971 3.271423 6 7 8 9 10 6 C 0.000000 7 H 2.787291 0.000000 8 H 2.174037 2.542556 0.000000 9 H 1.105815 3.844128 2.610110 0.000000 10 C 3.360992 4.256612 4.888385 3.732084 0.000000 11 C 4.739291 5.532694 6.115336 4.965917 1.470399 12 C 4.992373 6.280877 6.251031 4.898183 2.417368 13 C 4.605100 6.513785 6.128783 4.232017 2.807719 14 C 3.177529 5.409289 4.864682 2.734940 2.470025 15 C 2.724771 4.532067 4.687276 2.799704 1.537515 16 H 5.306091 5.592149 6.393149 5.660441 2.150149 17 H 4.844605 5.985308 5.740603 4.749567 2.756602 18 H 5.198345 7.245781 6.521264 4.643175 3.818285 19 H 2.784025 4.990642 4.074453 2.258062 2.789597 20 H 1.107328 2.815435 2.383464 1.762838 4.224491 21 H 2.173380 3.084328 1.771367 2.389827 3.693795 22 H 3.514821 1.771006 2.447518 4.330521 4.613632 23 H 3.826576 3.064750 3.929784 4.504157 2.909817 24 H 3.488837 6.027704 5.251107 2.794853 3.446776 25 H 5.234491 7.160022 6.966666 4.885618 3.224027 26 H 6.094985 7.315999 7.321053 5.969004 3.380009 27 H 5.417768 6.255490 6.996812 5.633066 2.129321 28 H 3.970525 2.391044 4.333459 4.921881 3.196112 29 H 3.472310 5.241109 5.570071 3.519549 2.254219 30 H 2.163645 3.162825 4.050648 2.899295 2.776163 11 12 13 14 15 11 C 0.000000 12 C 1.545756 0.000000 13 C 2.565930 1.541042 0.000000 14 C 3.053876 2.583282 1.543606 0.000000 15 C 2.636173 3.003143 2.516242 1.529173 0.000000 16 H 1.105665 2.195756 3.519627 4.021142 3.569899 17 H 2.173469 1.107133 2.175847 2.876919 3.439455 18 H 3.511901 2.171073 1.106044 2.173834 3.472091 19 H 3.458954 2.869885 2.179003 1.107704 2.173973 20 H 5.661123 6.022924 5.561980 4.082301 3.487081 21 H 4.690126 4.633176 4.671457 3.657110 3.733464 22 H 5.616108 6.117892 6.576132 5.677094 5.161147 23 H 3.492901 4.127205 4.977901 4.552360 4.024160 24 H 4.057726 3.529389 2.184562 1.103571 2.180508 25 H 2.860058 2.172812 1.106888 2.174472 2.797872 26 H 2.182247 1.104541 2.177336 3.526831 3.995383 27 H 1.108962 2.193716 2.916896 3.544408 2.986683 28 H 4.042705 5.127714 5.848928 5.248987 4.228151 29 H 3.108071 3.587119 2.935928 2.190043 1.098191 30 H 4.198847 4.998800 4.728402 3.541852 2.222149 16 17 18 19 20 16 H 0.000000 17 H 2.457292 0.000000 18 H 4.342192 2.476044 0.000000 19 H 4.231680 2.721425 2.486363 0.000000 20 H 6.227725 5.934299 6.170042 3.799718 0.000000 21 H 4.949692 4.017227 5.020592 2.743584 3.056563 22 H 5.471410 5.534745 7.140282 4.998889 3.911552 23 H 3.145086 3.616068 5.644460 4.102289 4.639676 24 H 5.073373 3.869955 2.506803 1.771069 4.205315 25 H 3.886654 3.083978 1.770364 3.087092 6.084269 26 H 2.573960 1.772007 2.502826 3.867535 7.120635 27 H 1.773274 3.090110 3.903987 4.200907 6.240717 28 H 3.746662 4.932537 6.710357 5.047161 4.452460 29 H 4.103386 4.250781 3.913375 3.082446 4.001014 30 H 4.806222 5.249624 5.642058 3.784175 2.261233 21 22 23 24 25 21 H 0.000000 22 H 2.538891 0.000000 23 H 2.831449 2.394536 0.000000 24 H 4.288627 6.430510 5.557190 0.000000 25 H 5.617995 7.413285 5.761241 2.489148 0.000000 26 H 5.664991 7.084685 4.972515 4.346681 2.476066 27 H 5.671066 6.541577 4.459118 4.384495 2.774110 28 H 3.836919 2.651199 1.770166 6.155562 6.408422 29 H 4.780438 6.086017 4.960071 2.452038 2.789725 30 H 3.922297 4.464971 4.159838 3.905183 4.972832 26 27 28 29 30 26 H 0.000000 27 H 2.473175 0.000000 28 H 5.982585 4.711013 0.000000 29 H 4.418896 3.062407 4.907851 0.000000 30 H 6.012673 4.501552 3.555573 2.411313 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7075606 0.7215905 0.6126309 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4014541553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000064 -0.000085 -0.000129 Rot= 1.000000 0.000040 0.000040 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106020973005E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=8.31D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.93D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.35D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003282 0.000035210 0.000151950 2 6 0.000314729 0.000194086 -0.000222834 3 6 0.000991124 0.000086060 -0.001632861 4 6 0.000444469 -0.000201189 -0.000566224 5 6 -0.000609000 0.000672208 0.000430345 6 6 -0.000533437 0.000262067 0.000845475 7 1 0.000039260 -0.000109943 0.000001898 8 1 -0.000104519 0.000060358 0.000112435 9 1 -0.000080449 0.000070607 0.000090179 10 6 0.000270930 0.000350442 0.000674753 11 6 0.000348443 0.000350396 0.001256547 12 6 -0.000361589 -0.000768210 0.000415681 13 6 -0.000473787 -0.000746101 -0.000765007 14 6 -0.000295301 -0.000451921 -0.000458570 15 6 -0.000011905 0.000352232 0.000037417 16 1 0.000048192 -0.000000356 0.000208909 17 1 -0.000075795 -0.000130350 0.000076199 18 1 -0.000084544 -0.000119287 -0.000117717 19 1 -0.000057395 -0.000063236 -0.000010118 20 1 -0.000046751 -0.000020469 0.000126893 21 1 -0.000077803 0.000142090 -0.000035520 22 1 0.000050276 -0.000001149 -0.000083167 23 1 0.000142243 0.000113965 -0.000246691 24 1 -0.000005789 -0.000034724 -0.000087701 25 1 0.000005873 -0.000009096 -0.000113798 26 1 -0.000033319 -0.000069550 0.000014250 27 1 0.000057528 0.000126048 0.000086673 28 1 0.000119041 -0.000142397 -0.000199090 29 1 0.000000390 0.000086313 -0.000024052 30 1 0.000022167 -0.000034104 0.000033748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632861 RMS 0.000370141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.009182498 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.23629 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847419 -0.798388 -0.891495 2 6 0 0.568147 0.698091 -0.677971 3 6 0 1.577876 1.690506 -0.275286 4 6 0 2.834312 0.951138 0.234922 5 6 0 2.482877 -0.338698 0.997667 6 6 0 1.823068 -1.408493 0.105699 7 1 0 3.486792 0.703060 -0.623807 8 1 0 3.397239 -0.757459 1.456758 9 1 0 1.317493 -2.160517 0.739470 10 6 0 -0.767901 0.559291 -0.723758 11 6 0 -2.014607 1.301019 -0.483144 12 6 0 -2.636606 0.713922 0.804490 13 6 0 -2.691692 -0.825955 0.783834 14 6 0 -1.321361 -1.492344 0.538084 15 6 0 -0.719532 -0.976811 -0.769420 16 1 0 -1.843291 2.387900 -0.373909 17 1 0 -2.040769 1.048809 1.675461 18 1 0 -3.103456 -1.186467 1.744972 19 1 0 -0.643431 -1.264832 1.384050 20 1 0 2.608608 -1.962146 -0.444265 21 1 0 1.800182 -0.090291 1.833668 22 1 0 3.419722 1.622821 0.888098 23 1 0 1.165929 2.341735 0.524020 24 1 0 -1.431765 -2.590091 0.512882 25 1 0 -3.400998 -1.154380 0.000117 26 1 0 -3.653925 1.120375 0.945657 27 1 0 -2.710195 1.178226 -1.338115 28 1 0 1.842434 2.367113 -1.111594 29 1 0 -1.175619 -1.455838 -1.646291 30 1 0 1.179357 -1.020527 -1.923816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537216 0.000000 3 C 2.666061 1.471937 0.000000 4 C 2.877048 2.456199 1.544541 0.000000 5 C 2.540664 2.747524 2.560685 1.539144 0.000000 6 C 1.522667 2.574230 3.131943 2.570442 1.541239 7 H 3.048327 2.919152 2.177263 1.106656 2.173082 8 H 3.466634 3.831377 3.507504 2.174643 1.105523 9 H 2.176330 3.277544 3.990979 3.498243 2.178029 10 C 2.116763 1.344018 2.642621 3.748139 3.786455 11 C 3.572877 2.659341 3.619508 4.914270 5.010872 12 C 4.159552 3.531059 4.458867 5.505599 5.230146 13 C 3.915711 3.884087 5.067891 5.830616 5.201856 14 C 2.688657 3.137998 4.381516 4.830334 4.001792 15 C 1.581794 2.114657 3.554833 4.165993 3.712844 16 H 4.202409 2.960226 3.492917 4.931017 5.294458 17 H 4.282876 3.531018 4.160743 5.084398 4.779953 18 H 4.765604 4.785696 5.854340 6.488968 5.699500 19 H 2.760128 3.094012 4.052360 4.280854 3.283415 20 H 2.157808 3.360797 3.799056 2.999910 2.174984 21 H 2.972486 2.906508 2.769178 2.170250 1.107554 22 H 3.955497 3.382186 2.179550 1.104763 2.176521 23 H 3.459120 2.122191 1.110266 2.191082 3.023809 24 H 3.221359 4.028637 5.291754 5.551304 4.541829 25 H 4.355542 4.432331 5.740942 6.585395 6.023324 26 H 5.226746 4.543169 5.402546 6.529242 6.308085 27 H 4.094275 3.378439 4.447426 5.767805 5.892787 28 H 3.325492 2.144172 1.107790 2.191327 3.490067 29 H 2.257130 2.935604 4.400099 5.041036 4.650065 30 H 1.106894 2.208925 3.197838 3.359536 3.270950 6 7 8 9 10 6 C 0.000000 7 H 2.785465 0.000000 8 H 2.174217 2.543597 0.000000 9 H 1.105808 3.842454 2.609294 0.000000 10 C 3.357572 4.258294 4.882301 3.726561 0.000000 11 C 4.734547 5.535587 6.106441 4.957813 1.470487 12 C 4.988150 6.287778 6.244813 4.888919 2.418990 13 C 4.602420 6.518665 6.126385 4.225705 2.809397 14 C 3.175125 5.411850 4.863044 2.729572 2.471390 15 C 2.723416 4.531703 4.685273 2.797746 1.537542 16 H 5.299510 5.595615 6.380264 5.649625 2.150039 17 H 4.840632 5.996674 5.734314 4.738541 2.759723 18 H 5.196840 7.253468 6.521208 4.637305 3.820618 19 H 2.781804 4.996281 4.073048 2.250102 2.790299 20 H 1.107278 2.811897 2.384763 1.762826 4.223336 21 H 2.173490 3.084354 1.771373 2.390836 3.682042 22 H 3.514302 1.770964 2.447368 4.330716 4.611438 23 H 3.830279 3.064175 3.931125 4.509952 2.910972 24 H 3.486532 6.027363 5.250592 2.791826 3.447985 25 H 5.231308 7.161076 6.963862 4.880893 3.223952 26 H 6.090825 7.323060 7.314806 5.960014 3.380961 27 H 5.415366 6.256090 6.989917 5.629018 2.129090 28 H 3.967037 2.389753 4.333220 4.919496 3.198826 29 H 3.473303 5.238739 5.570249 3.521937 2.253451 30 H 2.164211 3.159909 4.051726 2.900302 2.779887 11 12 13 14 15 11 C 0.000000 12 C 1.545823 0.000000 13 C 2.566651 1.541001 0.000000 14 C 3.053911 2.582334 1.543461 0.000000 15 C 2.635846 3.001824 2.514909 1.528901 0.000000 16 H 1.105708 2.195490 3.519803 4.020004 3.569390 17 H 2.173447 1.107141 2.175646 2.875522 3.438931 18 H 3.512504 2.171160 1.106032 2.173938 3.471199 19 H 3.456896 2.867770 2.179047 1.107705 2.173978 20 H 5.658964 6.019385 5.558087 4.078036 3.486133 21 H 4.675038 4.625046 4.671219 3.659006 3.729738 22 H 5.613893 6.124720 6.584585 5.683716 5.161287 23 H 3.494750 4.145806 4.998300 4.570226 4.029976 24 H 4.058635 3.528907 2.184722 1.103573 2.180424 25 H 2.860875 2.172986 1.106884 2.174516 2.795349 26 H 2.182079 1.104568 2.177219 3.526084 3.993788 27 H 1.109007 2.193570 2.918861 3.546960 2.988368 28 H 4.050712 5.144533 5.860600 5.256086 4.226415 29 H 3.107583 3.584504 2.932701 2.189536 1.098355 30 H 4.203155 5.001354 4.728027 3.540784 2.222683 16 17 18 19 20 16 H 0.000000 17 H 2.456029 0.000000 18 H 4.342094 2.476004 0.000000 19 H 4.227592 2.718530 2.487596 0.000000 20 H 6.224729 5.930918 6.166207 3.795357 0.000000 21 H 4.928460 4.009424 5.025449 2.748263 3.057183 22 H 5.466014 5.546746 7.153894 5.009363 3.909614 23 H 3.140670 3.644226 5.671559 4.125622 4.641368 24 H 5.073081 3.868342 2.506544 1.771078 4.199411 25 H 3.887685 3.083998 1.770334 3.087337 6.079911 26 H 2.574154 1.772007 2.502687 3.865809 7.117102 27 H 1.773281 3.089744 3.905362 4.201217 6.241039 28 H 3.758880 4.958313 6.726792 5.059524 4.446891 29 H 4.103542 4.249209 3.910215 3.082640 4.002698 30 H 4.812066 5.254156 5.641811 3.784734 2.262405 21 22 23 24 25 21 H 0.000000 22 H 2.540032 0.000000 23 H 2.834115 2.393528 0.000000 24 H 4.294061 6.436330 5.574141 0.000000 25 H 5.616625 7.417788 5.775302 2.490397 0.000000 26 H 5.656993 7.091703 4.990039 4.346591 2.476394 27 H 5.657990 6.536787 4.454844 4.388712 2.776531 28 H 3.836038 2.653408 1.770180 6.158992 6.413298 29 H 4.778098 6.084277 4.961316 2.452381 2.784573 30 H 3.920388 4.462441 4.158953 3.901152 4.969817 26 27 28 29 30 26 H 0.000000 27 H 2.471757 0.000000 28 H 5.999717 4.710753 0.000000 29 H 4.415548 3.064015 4.899949 0.000000 30 H 6.014811 4.506238 3.546192 2.410898 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086751 0.7212704 0.6121796 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3832629231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000064 -0.000076 -0.000131 Rot= 1.000000 0.000037 0.000040 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103933252022E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=8.24D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002454 0.000017060 0.000153859 2 6 0.000295928 0.000166009 -0.000210043 3 6 0.000915972 0.000067388 -0.001545352 4 6 0.000411014 -0.000165030 -0.000530550 5 6 -0.000551262 0.000654507 0.000393520 6 6 -0.000483209 0.000257594 0.000800397 7 1 0.000037015 -0.000099345 0.000003396 8 1 -0.000095631 0.000060401 0.000103025 9 1 -0.000072777 0.000067669 0.000085921 10 6 0.000258773 0.000314027 0.000642034 11 6 0.000349899 0.000336853 0.001206700 12 6 -0.000321962 -0.000714737 0.000401278 13 6 -0.000468506 -0.000685275 -0.000745609 14 6 -0.000314534 -0.000444987 -0.000448394 15 6 -0.000014525 0.000317315 0.000041573 16 1 0.000049434 -0.000002610 0.000199851 17 1 -0.000069022 -0.000125563 0.000071305 18 1 -0.000083003 -0.000110951 -0.000115784 19 1 -0.000057962 -0.000064706 -0.000010381 20 1 -0.000042684 -0.000017515 0.000119643 21 1 -0.000069702 0.000133929 -0.000034119 22 1 0.000044776 0.000001769 -0.000077413 23 1 0.000132634 0.000103581 -0.000235970 24 1 -0.000011104 -0.000033465 -0.000085964 25 1 0.000004963 -0.000003163 -0.000109477 26 1 -0.000028577 -0.000062354 0.000015725 27 1 0.000056312 0.000122375 0.000085876 28 1 0.000108479 -0.000137590 -0.000185618 29 1 0.000001361 0.000081106 -0.000022465 30 1 0.000020355 -0.000034292 0.000033038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545352 RMS 0.000350076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.009674600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.41467 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847384 -0.798314 -0.890410 2 6 0 0.570155 0.699048 -0.679454 3 6 0 1.584184 1.690833 -0.285948 4 6 0 2.837148 0.950115 0.231271 5 6 0 2.479141 -0.334178 1.000327 6 6 0 1.819792 -1.406676 0.111241 7 1 0 3.490709 0.694854 -0.624504 8 1 0 3.390314 -0.752999 1.465547 9 1 0 1.311461 -2.155216 0.746917 10 6 0 -0.766161 0.561393 -0.719314 11 6 0 -2.012070 1.303342 -0.474765 12 6 0 -2.638800 0.709022 0.807327 13 6 0 -2.694962 -0.830645 0.778596 14 6 0 -1.323649 -1.495475 0.534944 15 6 0 -0.719620 -0.974661 -0.769130 16 1 0 -1.838805 2.389101 -0.357305 17 1 0 -2.045861 1.038764 1.682239 18 1 0 -3.110775 -1.195926 1.736169 19 1 0 -0.648166 -1.270263 1.383476 20 1 0 2.605558 -1.963865 -0.434715 21 1 0 1.793685 -0.079022 1.832040 22 1 0 3.423404 1.623424 0.881948 23 1 0 1.175634 2.351999 0.506774 24 1 0 -1.433014 -2.593230 0.505690 25 1 0 -3.401173 -1.154818 -0.009670 26 1 0 -3.656365 1.115407 0.947115 27 1 0 -2.706193 1.188244 -1.332049 28 1 0 1.852046 2.357639 -1.129081 29 1 0 -1.175652 -1.449404 -1.648568 30 1 0 1.181078 -1.023459 -1.921332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537353 0.000000 3 C 2.665352 1.471984 0.000000 4 C 2.876514 2.455954 1.544700 0.000000 5 C 2.540263 2.744712 2.560492 1.539163 0.000000 6 C 1.522821 2.573104 3.131745 2.569802 1.541255 7 H 3.047527 2.921074 2.177483 1.106639 2.173074 8 H 3.466854 3.829199 3.507443 2.174863 1.105476 9 H 2.176555 3.275804 3.991651 3.498099 2.178044 10 C 2.116980 1.343979 2.643400 3.746806 3.780370 11 C 3.572982 2.659879 3.621995 4.913062 5.002833 12 C 4.160271 3.536666 4.471330 5.511440 5.226742 13 C 3.915973 3.889327 5.079587 5.837373 5.202594 14 C 2.689062 3.142800 4.391118 4.835842 4.003299 15 C 1.581553 2.114915 3.556099 4.166074 3.711236 16 H 4.202312 2.960261 3.494213 4.927640 5.282429 17 H 4.285353 3.540698 4.180452 5.094796 4.777616 18 H 4.766974 4.793267 5.870688 6.499846 5.703616 19 H 2.762239 3.101318 4.066750 4.290114 3.286808 20 H 2.158088 3.360635 3.797651 2.998074 2.175134 21 H 2.970623 2.900003 2.768058 2.170346 1.107565 22 H 3.954991 3.381342 2.179738 1.104727 2.176661 23 H 3.461841 2.122731 1.110163 2.191303 3.026263 24 H 3.220409 4.031916 5.299374 5.555617 4.544550 25 H 4.353508 4.433608 5.746985 6.588281 6.022593 26 H 5.227101 4.547807 5.414325 6.534942 6.304645 27 H 4.095042 3.376337 4.444576 5.764487 5.886037 28 H 3.320594 2.143905 1.107815 2.191371 3.489054 29 H 2.256413 2.933065 4.397103 5.039251 4.649504 30 H 1.106726 2.209643 3.194426 3.357270 3.270499 6 7 8 9 10 6 C 0.000000 7 H 2.783830 0.000000 8 H 2.174391 2.544538 0.000000 9 H 1.105802 3.840939 2.608499 0.000000 10 C 3.354142 4.260017 4.876221 3.721064 0.000000 11 C 4.729775 5.538344 6.097467 4.949747 1.470572 12 C 4.983949 6.294539 6.238667 4.879762 2.420579 13 C 4.600020 6.523677 6.124419 4.219825 2.811010 14 C 3.173111 5.414786 4.861969 2.724702 2.472784 15 C 2.722187 4.531564 4.683425 2.795962 1.537566 16 H 5.292710 5.598712 6.367045 5.638644 2.149914 17 H 4.836474 6.007740 5.727946 4.727362 2.762784 18 H 5.195700 7.261365 6.521777 4.631958 3.822928 19 H 2.779930 5.002395 4.072299 2.242429 2.791167 20 H 1.107229 2.808611 2.386007 1.762826 4.222134 21 H 2.173590 3.084377 1.771380 2.391780 3.670470 22 H 3.513839 1.770924 2.447258 4.330896 4.609166 23 H 3.833930 3.063575 3.932565 4.515651 2.912067 24 H 3.484859 6.027593 5.250930 2.789658 3.449199 25 H 5.228434 7.162216 6.961466 4.876693 3.223703 26 H 6.086697 7.329905 7.308583 5.951164 3.381892 27 H 5.413061 6.256648 6.983005 5.625156 2.128875 28 H 3.963521 2.388444 4.332947 4.917058 3.201471 29 H 3.474398 5.236552 5.570524 3.524522 2.252665 30 H 2.164755 3.157333 4.052755 2.901280 2.783585 11 12 13 14 15 11 C 0.000000 12 C 1.545887 0.000000 13 C 2.567325 1.540959 0.000000 14 C 3.053983 2.581399 1.543329 0.000000 15 C 2.635598 3.000543 2.513598 1.528629 0.000000 16 H 1.105753 2.195228 3.519949 4.018884 3.568903 17 H 2.173433 1.107148 2.175452 2.874064 3.438315 18 H 3.513078 2.171252 1.106018 2.174049 3.470318 19 H 3.454958 2.865683 2.179109 1.107702 2.173982 20 H 5.656743 6.015836 5.554442 4.074101 3.485279 21 H 4.660048 4.617138 4.671470 3.661498 3.726252 22 H 5.611373 6.131233 6.592992 5.690559 5.161469 23 H 3.496364 4.164086 5.018429 4.588057 4.035665 24 H 4.059541 3.528424 2.184879 1.103577 2.180335 25 H 2.861551 2.173154 1.106881 2.174570 2.792841 26 H 2.181918 1.104594 2.177111 3.525358 3.992287 27 H 1.109049 2.193428 2.920765 3.549569 2.990236 28 H 4.058456 5.160941 5.871939 5.263127 4.224601 29 H 3.107253 3.582042 2.929555 2.189007 1.098525 30 H 4.207465 5.003853 4.727630 3.539739 2.223197 16 17 18 19 20 16 H 0.000000 17 H 2.454796 0.000000 18 H 4.341999 2.476042 0.000000 19 H 4.223610 2.715588 2.488847 0.000000 20 H 6.221468 5.927308 6.162705 3.791256 0.000000 21 H 4.907121 4.001749 5.030943 2.753707 3.057768 22 H 5.460115 5.558341 7.167561 5.020223 3.907827 23 H 3.136056 3.672103 5.698463 4.149173 4.643034 24 H 5.072775 3.866682 2.506277 1.771083 4.194106 25 H 3.888600 3.084028 1.770303 3.087592 6.075857 26 H 2.574361 1.772005 2.502505 3.864077 7.113582 27 H 1.773287 3.089388 3.906650 4.201644 6.241450 28 H 3.770810 4.983636 6.742927 5.072048 4.441319 29 H 4.103809 4.247648 3.907096 3.082795 4.004455 30 H 4.817825 5.258481 5.641548 3.785341 2.263523 21 22 23 24 25 21 H 0.000000 22 H 2.541059 0.000000 23 H 2.836931 2.392498 0.000000 24 H 4.300236 6.442557 5.591094 0.000000 25 H 5.615672 7.422160 5.788924 2.491641 0.000000 26 H 5.649141 7.098271 5.007122 4.346508 2.476789 27 H 5.645026 6.531702 4.450188 4.392928 2.778782 28 H 3.835226 2.655650 1.770194 6.162402 6.417690 29 H 4.775933 6.082525 4.962329 2.452632 2.779516 30 H 3.918552 4.460089 4.158058 3.897191 4.966763 26 27 28 29 30 26 H 0.000000 27 H 2.470369 0.000000 28 H 6.016338 4.710225 0.000000 29 H 4.412455 3.065930 4.891870 0.000000 30 H 6.016942 4.511071 3.536902 2.410396 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7098039 0.7209294 0.6117211 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3634220758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000063 -0.000068 -0.000133 Rot= 1.000000 0.000033 0.000040 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101960426239E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=8.18D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001527 0.000001658 0.000154637 2 6 0.000277109 0.000140957 -0.000197595 3 6 0.000843498 0.000050760 -0.001457386 4 6 0.000379009 -0.000132875 -0.000497217 5 6 -0.000496662 0.000634383 0.000358859 6 6 -0.000438747 0.000251866 0.000758152 7 1 0.000034621 -0.000089531 0.000004484 8 1 -0.000087072 0.000059926 0.000093983 9 1 -0.000066059 0.000065039 0.000081914 10 6 0.000246136 0.000280454 0.000608117 11 6 0.000348287 0.000322028 0.001154867 12 6 -0.000284286 -0.000663778 0.000386366 13 6 -0.000459437 -0.000627303 -0.000723570 14 6 -0.000327966 -0.000435595 -0.000437706 15 6 -0.000016493 0.000285014 0.000043708 16 1 0.000050050 -0.000004817 0.000190501 17 1 -0.000062550 -0.000120607 0.000066383 18 1 -0.000080868 -0.000102802 -0.000113440 19 1 -0.000057979 -0.000065521 -0.000010785 20 1 -0.000039274 -0.000015152 0.000112971 21 1 -0.000061958 0.000125958 -0.000032513 22 1 0.000039814 0.000004246 -0.000072161 23 1 0.000123295 0.000093563 -0.000224835 24 1 -0.000015497 -0.000032028 -0.000083970 25 1 0.000004338 0.000002125 -0.000104742 26 1 -0.000024148 -0.000055742 0.000017083 27 1 0.000054889 0.000118203 0.000084819 28 1 0.000098403 -0.000132310 -0.000172268 29 1 0.000002277 0.000076049 -0.000020970 30 1 0.000018798 -0.000034167 0.000032314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457386 RMS 0.000330445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.010197458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.59306 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847356 -0.798343 -0.889257 2 6 0 0.572145 0.699888 -0.680932 3 6 0 1.590337 1.691064 -0.296589 4 6 0 2.839921 0.949255 0.227643 5 6 0 2.475580 -0.329541 1.002898 6 6 0 1.816633 -1.404797 0.116808 7 1 0 3.494611 0.686994 -0.625125 8 1 0 3.383669 -0.748304 1.474057 9 1 0 1.305632 -2.149820 0.754463 10 6 0 -0.764413 0.563377 -0.714861 11 6 0 -2.009404 1.305690 -0.466275 12 6 0 -2.640851 0.704204 0.810221 13 6 0 -2.698347 -0.835195 0.773218 14 6 0 -1.326159 -1.498718 0.531697 15 6 0 -0.719726 -0.972615 -0.768816 16 1 0 -1.834010 2.390226 -0.340533 17 1 0 -2.050683 1.028570 1.689016 18 1 0 -3.118337 -1.205268 1.727103 19 1 0 -0.653148 -1.276065 1.382858 20 1 0 2.602594 -1.965499 -0.425160 21 1 0 1.787515 -0.067777 1.830409 22 1 0 3.426883 1.624252 0.875873 23 1 0 1.185130 2.362011 0.489460 24 1 0 -1.434703 -2.596439 0.498253 25 1 0 -3.401442 -1.154857 -0.019658 26 1 0 -3.658563 1.110712 0.948769 27 1 0 -2.702118 1.198480 -1.325771 28 1 0 1.861353 2.348040 -1.146438 29 1 0 -1.175614 -1.443032 -1.650868 30 1 0 1.182777 -1.026547 -1.918770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537477 0.000000 3 C 2.664662 1.472027 0.000000 4 C 2.876088 2.455708 1.544850 0.000000 5 C 2.539910 2.741910 2.560306 1.539183 0.000000 6 C 1.522975 2.571932 3.131527 2.569234 1.541279 7 H 3.046958 2.923028 2.177695 1.106622 2.173069 8 H 3.467080 3.826996 3.507384 2.175067 1.105431 9 H 2.176769 3.274018 3.992262 3.497978 2.178053 10 C 2.117190 1.343940 2.644140 3.745456 3.774329 11 C 3.573086 2.660351 3.624285 4.911672 4.994751 12 C 4.160944 3.542160 4.483511 5.517093 5.223372 13 C 3.916272 3.894502 5.091098 5.844171 5.203649 14 C 2.689573 3.147681 4.400763 4.841616 4.005275 15 C 1.581335 2.115164 3.557327 4.166246 3.709784 16 H 4.202117 2.960185 3.495269 4.923906 5.270152 17 H 4.287626 3.550199 4.199828 5.104891 4.775173 18 H 4.768401 4.800824 5.886908 6.510852 5.708177 19 H 2.764460 3.108852 4.081376 4.299780 3.290778 20 H 2.158356 3.360421 3.796268 2.996375 2.175280 21 H 2.968874 2.893660 2.767042 2.170431 1.107577 22 H 3.954568 3.380476 2.179916 1.104693 2.176791 23 H 3.464504 2.123257 1.110061 2.191520 3.028750 24 H 3.219647 4.035305 5.307101 5.560359 4.547946 25 H 4.351504 4.434721 5.752722 6.591135 6.022139 26 H 5.227440 4.552317 5.425742 6.540366 6.301188 27 H 4.095926 3.374197 4.441511 5.761025 5.879294 28 H 3.315728 2.143632 1.107840 2.191413 3.488030 29 H 2.255677 2.930450 4.393986 5.037496 4.649038 30 H 1.106563 2.210360 3.191079 3.355147 3.270062 6 7 8 9 10 6 C 0.000000 7 H 2.782385 0.000000 8 H 2.174559 2.545379 0.000000 9 H 1.105796 3.839584 2.607738 0.000000 10 C 3.350699 4.261763 4.870159 3.715567 0.000000 11 C 4.724964 5.540957 6.088433 4.941681 1.470655 12 C 4.979746 6.301143 6.232599 4.870655 2.422133 13 C 4.597865 6.528794 6.122879 4.214313 2.812558 14 C 3.171451 5.418063 4.861445 2.720273 2.474207 15 C 2.721071 4.531621 4.681735 2.794327 1.537589 16 H 5.285693 5.601446 6.353525 5.627467 2.149775 17 H 4.832106 6.018489 5.721509 4.715973 2.765777 18 H 5.194882 7.269438 6.522955 4.627063 3.825213 19 H 2.778359 5.008943 4.072191 2.234983 2.792196 20 H 1.107181 2.805601 2.387187 1.762837 4.220886 21 H 2.173683 3.084396 1.771387 2.392650 3.659111 22 H 3.513434 1.770885 2.447185 4.331058 4.606827 23 H 3.837513 3.062953 3.934090 4.521212 2.913107 24 H 3.483777 6.028354 5.252095 2.788288 3.450416 25 H 5.225840 7.163418 6.959468 4.872962 3.223283 26 H 6.082575 7.336524 7.302390 5.942394 3.382801 27 H 5.410841 6.257154 6.976088 5.621436 2.128677 28 H 3.959996 2.387126 4.332641 4.914569 3.204048 29 H 3.475584 5.234516 5.570894 3.527286 2.251860 30 H 2.165278 3.155047 4.053717 2.902242 2.787257 11 12 13 14 15 11 C 0.000000 12 C 1.545948 0.000000 13 C 2.567952 1.540917 0.000000 14 C 3.054092 2.580475 1.543209 0.000000 15 C 2.635427 2.999300 2.512309 1.528359 0.000000 16 H 1.105799 2.194971 3.520066 4.017783 3.568439 17 H 2.173426 1.107155 2.175264 2.872543 3.437605 18 H 3.513624 2.171346 1.106003 2.174169 3.469449 19 H 3.453142 2.863623 2.179189 1.107698 2.173987 20 H 5.654458 6.012254 5.551007 4.070450 3.484498 21 H 4.645188 4.609465 4.672210 3.664589 3.723031 22 H 5.608570 6.137442 6.601353 5.697614 5.161694 23 H 3.497755 4.182026 5.038258 4.605821 4.041220 24 H 4.060444 3.527939 2.185035 1.103581 2.180244 25 H 2.862084 2.173316 1.106878 2.174633 2.790349 26 H 2.181764 1.104619 2.177013 3.524653 3.990879 27 H 1.109089 2.193291 2.922602 3.552228 2.992278 28 H 4.065941 5.176925 5.882935 5.270096 4.222714 29 H 3.107079 3.579735 2.926495 2.188459 1.098700 30 H 4.211780 5.006298 4.727212 3.538714 2.223695 16 17 18 19 20 16 H 0.000000 17 H 2.453594 0.000000 18 H 4.341911 2.476160 0.000000 19 H 4.219740 2.712596 2.490115 0.000000 20 H 6.217954 5.923443 6.159484 3.787362 0.000000 21 H 4.885715 3.994213 5.037058 2.759910 3.058315 22 H 5.453747 5.569540 7.181273 5.031454 3.906206 23 H 3.131276 3.699661 5.725126 4.172892 4.644682 24 H 5.072458 3.864975 2.506003 1.771084 4.189338 25 H 3.889398 3.084067 1.770272 3.087857 6.072069 26 H 2.574578 1.772002 2.502280 3.862338 7.110052 27 H 1.773292 3.089042 3.907849 4.202181 6.241942 28 H 3.782455 5.008475 6.758738 5.084702 4.435797 29 H 4.104184 4.246103 3.904023 3.082911 4.006269 30 H 4.823502 5.262593 5.641269 3.785978 2.264594 21 22 23 24 25 21 H 0.000000 22 H 2.541973 0.000000 23 H 2.839873 2.391455 0.000000 24 H 4.307141 6.449174 5.608014 0.000000 25 H 5.615137 7.426402 5.802086 2.492880 0.000000 26 H 5.641444 7.104406 5.023752 4.346433 2.477249 27 H 5.632201 6.526344 4.445173 4.397137 2.780859 28 H 3.834480 2.657911 1.770207 6.165781 6.421598 29 H 4.773966 6.080759 4.963110 2.452793 2.774563 30 H 3.916796 4.457889 4.157151 3.893297 4.963683 26 27 28 29 30 26 H 0.000000 27 H 2.469013 0.000000 28 H 6.032441 4.709449 0.000000 29 H 4.409621 3.068141 4.883630 0.000000 30 H 6.019072 4.516060 3.527719 2.409821 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109461 0.7205698 0.6112583 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3422021170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000062 -0.000060 -0.000134 Rot= 1.000000 0.000030 0.000040 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100100219460E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=8.11D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 27 RMS=2.84D-08 Max=2.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000529 -0.000011176 0.000154416 2 6 0.000258365 0.000118769 -0.000185360 3 6 0.000773807 0.000036108 -0.001369167 4 6 0.000348528 -0.000104634 -0.000466122 5 6 -0.000445156 0.000612094 0.000326302 6 6 -0.000399430 0.000245048 0.000718340 7 1 0.000032094 -0.000080483 0.000005189 8 1 -0.000078867 0.000058986 0.000085333 9 1 -0.000060175 0.000062671 0.000078096 10 6 0.000233088 0.000249600 0.000573270 11 6 0.000343797 0.000306063 0.001101146 12 6 -0.000248656 -0.000615222 0.000370908 13 6 -0.000446980 -0.000572128 -0.000698946 14 6 -0.000336146 -0.000424009 -0.000426509 15 6 -0.000017885 0.000255207 0.000044064 16 1 0.000050077 -0.000006958 0.000180876 17 1 -0.000056389 -0.000115487 0.000061447 18 1 -0.000078185 -0.000094839 -0.000110679 19 1 -0.000057498 -0.000065751 -0.000011306 20 1 -0.000036447 -0.000013281 0.000106803 21 1 -0.000054584 0.000118188 -0.000030753 22 1 0.000035382 0.000006283 -0.000067384 23 1 0.000114248 0.000083936 -0.000213323 24 1 -0.000019053 -0.000030430 -0.000081749 25 1 0.000003945 0.000006765 -0.000099611 26 1 -0.000020032 -0.000049687 0.000018302 27 1 0.000053274 0.000113566 0.000083491 28 1 0.000088810 -0.000126594 -0.000159090 29 1 0.000003133 0.000071144 -0.000019558 30 1 0.000017464 -0.000033748 0.000031576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369167 RMS 0.000311195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.010756448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 11.77144 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847335 -0.798466 -0.888037 2 6 0 0.574113 0.700615 -0.682405 3 6 0 1.596330 1.691204 -0.307195 4 6 0 2.842633 0.948549 0.224027 5 6 0 2.472197 -0.324794 1.005384 6 6 0 1.813572 -1.402858 0.122417 7 1 0 3.498481 0.679464 -0.625695 8 1 0 3.377313 -0.743390 1.482278 9 1 0 1.299960 -2.144304 0.762134 10 6 0 -0.762659 0.565249 -0.710408 11 6 0 -2.006617 1.308055 -0.457686 12 6 0 -2.642755 0.699464 0.813173 13 6 0 -2.701830 -0.839605 0.767707 14 6 0 -1.328876 -1.502065 0.528338 15 6 0 -0.719846 -0.970667 -0.768488 16 1 0 -1.828927 2.391267 -0.323615 17 1 0 -2.055225 1.018234 1.695783 18 1 0 -3.126115 -1.214486 1.717788 19 1 0 -0.658356 -1.282226 1.382183 20 1 0 2.599684 -1.967081 -0.415567 21 1 0 1.781688 -0.056553 1.828791 22 1 0 3.430181 1.625293 0.869845 23 1 0 1.194412 2.371757 0.472114 24 1 0 -1.436811 -2.599710 0.490570 25 1 0 -3.401796 -1.154504 -0.029827 26 1 0 -3.660518 1.106279 0.950628 27 1 0 -2.697980 1.208909 -1.319282 28 1 0 1.870348 2.338344 -1.163634 29 1 0 -1.175499 -1.436722 -1.653197 30 1 0 1.184467 -1.029781 -1.916125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537589 0.000000 3 C 2.663988 1.472066 0.000000 4 C 2.875755 2.455457 1.544993 0.000000 5 C 2.539604 2.739128 2.560128 1.539203 0.000000 6 C 1.523129 2.570719 3.131291 2.568736 1.541311 7 H 3.046585 2.924995 2.177898 1.106604 2.173065 8 H 3.467307 3.824778 3.507329 2.175255 1.105388 9 H 2.176974 3.272172 3.992796 3.497876 2.178056 10 C 2.117392 1.343900 2.644841 3.744091 3.768344 11 C 3.573188 2.660761 3.626386 4.910112 4.986637 12 C 4.161566 3.547533 4.495399 5.522555 5.220037 13 C 3.916600 3.899603 5.102410 5.850996 5.205006 14 C 2.690179 3.152628 4.410432 4.847638 4.007705 15 C 1.581139 2.115402 3.558514 4.166501 3.708493 16 H 4.201827 2.960006 3.496104 4.919839 5.257651 17 H 4.289683 3.559505 4.218846 5.114678 4.772622 18 H 4.769874 4.808349 5.902972 6.521962 5.713158 19 H 2.766772 3.116594 4.096205 4.309827 3.295303 20 H 2.158615 3.360170 3.794933 2.994830 2.175423 21 H 2.967256 2.887498 2.766125 2.170507 1.107590 22 H 3.954220 3.379591 2.180086 1.104661 2.176911 23 H 3.467101 2.123770 1.109960 2.191734 3.031254 24 H 3.219062 4.038791 5.314915 5.565504 4.551992 25 H 4.349528 4.435670 5.758146 6.593948 6.021949 26 H 5.227760 4.556693 5.436792 6.545517 6.297711 27 H 4.096924 3.372028 4.438246 5.757428 5.872568 28 H 3.310905 2.143353 1.107865 2.191454 3.487000 29 H 2.254927 2.927762 4.390750 5.035759 4.648670 30 H 1.106403 2.211078 3.187796 3.353140 3.269629 6 7 8 9 10 6 C 0.000000 7 H 2.781125 0.000000 8 H 2.174719 2.546123 0.000000 9 H 1.105792 3.838389 2.607022 0.000000 10 C 3.347239 4.263512 4.864131 3.710048 0.000000 11 C 4.720108 5.543416 6.079357 4.933579 1.470735 12 C 4.975515 6.307576 6.226616 4.861546 2.423649 13 C 4.595924 6.533989 6.121752 4.209109 2.814041 14 C 3.170110 5.421645 4.861461 2.716231 2.475658 15 C 2.720057 4.531844 4.680205 2.792820 1.537610 16 H 5.278459 5.603821 6.339736 5.616066 2.149623 17 H 4.827500 6.028904 5.715012 4.704319 2.768696 18 H 5.194343 7.277653 6.524720 4.622551 3.827469 19 H 2.777048 5.015885 4.072713 2.227699 2.793382 20 H 1.107135 2.802890 2.388293 1.762859 4.219595 21 H 2.173768 3.084413 1.771393 2.393434 3.647996 22 H 3.513086 1.770847 2.447147 4.331201 4.604433 23 H 3.841011 3.062315 3.935686 4.526595 2.914097 24 H 3.483243 6.029606 5.254065 2.787662 3.451637 25 H 5.223497 7.164658 6.957858 4.869642 3.222698 26 H 6.078434 7.342904 7.296231 5.933646 3.383687 27 H 5.408690 6.257596 6.969175 5.617816 2.128496 28 H 3.956481 2.385808 4.332306 4.912032 3.206556 29 H 3.476852 5.232599 5.571356 3.530212 2.251039 30 H 2.165782 3.152997 4.054594 2.903200 2.790908 11 12 13 14 15 11 C 0.000000 12 C 1.546006 0.000000 13 C 2.568532 1.540874 0.000000 14 C 3.054235 2.579562 1.543099 0.000000 15 C 2.635328 2.998094 2.511043 1.528090 0.000000 16 H 1.105847 2.194720 3.520153 4.016704 3.567993 17 H 2.173428 1.107162 2.175084 2.870961 3.436800 18 H 3.514140 2.171445 1.105986 2.174295 3.468594 19 H 3.451446 2.861592 2.179285 1.107690 2.173991 20 H 5.652106 6.008613 5.547738 4.067036 3.483774 21 H 4.630485 4.602036 4.673436 3.668282 3.720099 22 H 5.605510 6.143364 6.609668 5.704877 5.161964 23 H 3.498939 4.199611 5.057759 4.623488 4.046638 24 H 4.061343 3.527453 2.185189 1.103586 2.180149 25 H 2.862479 2.173474 1.106875 2.174705 2.787879 26 H 2.181616 1.104642 2.176925 3.523966 3.989563 27 H 1.109126 2.193159 2.924371 3.554930 2.994485 28 H 4.073169 5.192474 5.893577 5.276982 4.220758 29 H 3.107058 3.577585 2.923528 2.187896 1.098879 30 H 4.216104 5.008690 4.726778 3.537703 2.224179 16 17 18 19 20 16 H 0.000000 17 H 2.452427 0.000000 18 H 4.341829 2.476354 0.000000 19 H 4.215986 2.709557 2.491395 0.000000 20 H 6.214198 5.919298 6.156491 3.783618 0.000000 21 H 4.864280 3.986823 5.043774 2.766866 3.058820 22 H 5.446951 5.580355 7.195023 5.043044 3.904762 23 H 3.126363 3.726866 5.751504 4.196733 4.646320 24 H 5.072131 3.863223 2.505725 1.771082 4.185045 25 H 3.890080 3.084116 1.770241 3.088130 6.068512 26 H 2.574804 1.771997 2.502013 3.860592 7.106487 27 H 1.773296 3.088707 3.908956 4.202824 6.242505 28 H 3.793819 5.032800 6.774203 5.097456 4.430375 29 H 4.104663 4.244572 3.901003 3.082992 4.008119 30 H 4.829099 5.266483 5.640970 3.786629 2.265623 21 22 23 24 25 21 H 0.000000 22 H 2.542776 0.000000 23 H 2.842913 2.390410 0.000000 24 H 4.314768 6.456169 5.624870 0.000000 25 H 5.615021 7.430517 5.814773 2.494113 0.000000 26 H 5.633911 7.110127 5.039916 4.346364 2.477774 27 H 5.619536 6.520737 4.439824 4.401329 2.782763 28 H 3.833797 2.660180 1.770219 6.169123 6.425029 29 H 4.772218 6.078977 4.963662 2.452869 2.769725 30 H 3.915130 4.455814 4.156229 3.889468 4.960593 26 27 28 29 30 26 H 0.000000 27 H 2.467691 0.000000 28 H 6.048021 4.708447 0.000000 29 H 4.407048 3.070637 4.875241 0.000000 30 H 6.021203 4.521211 3.518656 2.409185 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7121009 0.7201940 0.6107937 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3198588748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000061 -0.000053 -0.000134 Rot= 1.000000 0.000028 0.000040 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.983506417191E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=8.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000523 -0.000021614 0.000153312 2 6 0.000239782 0.000099269 -0.000173233 3 6 0.000706968 0.000023367 -0.001280904 4 6 0.000319627 -0.000080170 -0.000437121 5 6 -0.000396674 0.000587870 0.000295759 6 6 -0.000364654 0.000237274 0.000680572 7 1 0.000029450 -0.000072179 0.000005544 8 1 -0.000071030 0.000057628 0.000077090 9 1 -0.000055010 0.000060519 0.000074407 10 6 0.000219694 0.000221329 0.000537749 11 6 0.000336623 0.000289107 0.001045649 12 6 -0.000215147 -0.000568947 0.000354878 13 6 -0.000431540 -0.000519701 -0.000671840 14 6 -0.000339600 -0.000410470 -0.000414774 15 6 -0.000018777 0.000227765 0.000042903 16 1 0.000049551 -0.000009013 0.000170998 17 1 -0.000050552 -0.000110207 0.000056511 18 1 -0.000075004 -0.000087068 -0.000107498 19 1 -0.000056567 -0.000065457 -0.000011924 20 1 -0.000034127 -0.000011811 0.000101071 21 1 -0.000047590 0.000110621 -0.000028888 22 1 0.000031464 0.000007885 -0.000063051 23 1 0.000105506 0.000074721 -0.000201476 24 1 -0.000021853 -0.000028688 -0.000079322 25 1 0.000003739 0.000010781 -0.000094119 26 1 -0.000016231 -0.000044163 0.000019355 27 1 0.000051477 0.000108494 0.000081879 28 1 0.000079698 -0.000120482 -0.000146131 29 1 0.000003931 0.000066393 -0.000018219 30 1 0.000016321 -0.000033052 0.000030821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280904 RMS 0.000292283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.011356132 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.94983 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847321 -0.798678 -0.886750 2 6 0 0.576055 0.701237 -0.683870 3 6 0 1.602161 1.691256 -0.317748 4 6 0 2.845283 0.947988 0.220411 5 6 0 2.468995 -0.319944 1.007787 6 6 0 1.810588 -1.400862 0.128083 7 1 0 3.502301 0.672240 -0.626244 8 1 0 3.371253 -0.738272 1.490204 9 1 0 1.294401 -2.138646 0.769953 10 6 0 -0.760902 0.567011 -0.705966 11 6 0 -2.003718 1.310430 -0.449007 12 6 0 -2.644508 0.694802 0.816180 13 6 0 -2.705399 -0.843874 0.762074 14 6 0 -1.331786 -1.505511 0.524860 15 6 0 -0.719980 -0.968815 -0.768157 16 1 0 -1.823579 2.392218 -0.306574 17 1 0 -2.059478 1.007764 1.702530 18 1 0 -3.134079 -1.223574 1.708239 19 1 0 -0.663771 -1.288735 1.381436 20 1 0 2.596796 -1.968646 -0.405906 21 1 0 1.776216 -0.045346 1.827200 22 1 0 3.433322 1.626534 0.863836 23 1 0 1.203478 2.381224 0.454773 24 1 0 -1.439318 -2.603040 0.482636 25 1 0 -3.402227 -1.153768 -0.040151 26 1 0 -3.662228 1.102097 0.952698 27 1 0 -2.693792 1.219504 -1.312586 28 1 0 1.879023 2.328579 -1.180643 29 1 0 -1.175304 -1.430474 -1.655564 30 1 0 1.186164 -1.033148 -1.913390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537690 0.000000 3 C 2.663329 1.472100 0.000000 4 C 2.875500 2.455200 1.545127 0.000000 5 C 2.539346 2.736372 2.559955 1.539222 0.000000 6 C 1.523284 2.569467 3.131039 2.568310 1.541351 7 H 3.046371 2.926956 2.178094 1.106586 2.173064 8 H 3.467533 3.822553 3.507276 2.175429 1.105348 9 H 2.177168 3.270253 3.993240 3.497791 2.178052 10 C 2.117587 1.343860 2.645507 3.742712 3.762429 11 C 3.573287 2.661110 3.628308 4.908391 4.978506 12 C 4.162130 3.552776 4.506985 5.527825 5.216736 13 C 3.916948 3.904621 5.113509 5.857836 5.206652 14 C 2.690867 3.157629 4.420108 4.853891 4.010576 15 C 1.580963 2.115628 3.559661 4.166833 3.707367 16 H 4.201443 2.959732 3.496736 4.915464 5.244955 17 H 4.291513 3.568599 4.237486 5.124152 4.769962 18 H 4.771378 4.815825 5.918853 6.533153 5.718532 19 H 2.769156 3.124523 4.111207 4.320228 3.300362 20 H 2.158865 3.359900 3.793673 2.993454 2.175564 21 H 2.965785 2.881535 2.765301 2.170574 1.107603 22 H 3.953936 3.378690 2.180248 1.104632 2.177022 23 H 3.469627 2.124270 1.109862 2.191944 3.033755 24 H 3.218642 4.042364 5.322799 5.571029 4.556667 25 H 4.347583 4.436457 5.763257 6.596716 6.022016 26 H 5.228054 4.560931 5.447471 6.550397 6.294214 27 H 4.098034 3.369834 4.434801 5.753708 5.865867 28 H 3.306134 2.143071 1.107890 2.191493 3.485967 29 H 2.254164 2.925002 4.387398 5.034033 4.648401 30 H 1.106247 2.211797 3.184574 3.351222 3.269188 6 7 8 9 10 6 C 0.000000 7 H 2.780045 0.000000 8 H 2.174873 2.546776 0.000000 9 H 1.105790 3.837352 2.606362 0.000000 10 C 3.343759 4.265246 4.858151 3.704483 0.000000 11 C 4.715195 5.545713 6.070258 4.925401 1.470813 12 C 4.971234 6.313822 6.220722 4.852377 2.425125 13 C 4.594162 6.539232 6.121031 4.204153 2.815458 14 C 3.169053 5.425498 4.862008 2.712525 2.477133 15 C 2.719133 4.532202 4.678838 2.791419 1.537629 16 H 5.271010 5.605845 6.325713 5.604412 2.149459 17 H 4.822632 6.038969 5.708464 4.692345 2.771537 18 H 5.194040 7.285976 6.527051 4.618351 3.829693 19 H 2.775954 5.023182 4.073850 2.220517 2.794723 20 H 1.107089 2.800494 2.389317 1.762889 4.218261 21 H 2.173846 3.084426 1.771400 2.394122 3.637153 22 H 3.512795 1.770812 2.447141 4.331325 4.601998 23 H 3.844410 3.061668 3.937337 4.531758 2.915042 24 H 3.483221 6.031307 5.256819 2.787729 3.452861 25 H 5.221380 7.165913 6.956627 4.866680 3.221954 26 H 6.074250 7.349034 7.290111 5.924861 3.384550 27 H 5.406597 6.257965 6.962276 5.614252 2.128332 28 H 3.952996 2.384501 4.331945 4.909451 3.208995 29 H 3.478193 5.230764 5.571910 3.533283 2.250202 30 H 2.166271 3.151125 4.055369 2.904165 2.794540 11 12 13 14 15 11 C 0.000000 12 C 1.546062 0.000000 13 C 2.569065 1.540830 0.000000 14 C 3.054412 2.578659 1.542999 0.000000 15 C 2.635298 2.996924 2.509802 1.527823 0.000000 16 H 1.105895 2.194475 3.520214 4.015648 3.567566 17 H 2.173437 1.107168 2.174910 2.869319 3.435900 18 H 3.514627 2.171546 1.105969 2.174427 3.467753 19 H 3.449875 2.859589 2.179394 1.107682 2.173996 20 H 5.649683 6.004891 5.544598 4.063813 3.483086 21 H 4.615967 4.594864 4.675148 3.672580 3.717481 22 H 5.602221 6.149017 6.617943 5.712343 5.162282 23 H 3.499932 4.216827 5.076909 4.641033 4.051914 24 H 4.062235 3.526967 2.185340 1.103592 2.180051 25 H 2.862737 2.173626 1.106873 2.174784 2.785436 26 H 2.181476 1.104663 2.176847 3.523298 3.988338 27 H 1.109161 2.193031 2.926069 3.557664 2.996844 28 H 4.080147 5.207577 5.903857 5.283776 4.218740 29 H 3.107185 3.575594 2.920661 2.187319 1.099063 30 H 4.220441 5.011029 4.726330 3.536702 2.224653 16 17 18 19 20 16 H 0.000000 17 H 2.451297 0.000000 18 H 4.341754 2.476624 0.000000 19 H 4.212356 2.706475 2.492683 0.000000 20 H 6.210210 5.914846 6.153671 3.779969 0.000000 21 H 4.842853 3.979589 5.051075 2.774573 3.059281 22 H 5.439773 5.590808 7.208806 5.054985 3.903504 23 H 3.121352 3.753687 5.777555 4.220654 4.647954 24 H 5.071795 3.861430 2.505443 1.771076 4.181170 25 H 3.890646 3.084174 1.770210 3.088409 6.065153 26 H 2.575036 1.771991 2.501705 3.858839 7.102862 27 H 1.773299 3.088383 3.909970 4.203570 6.243131 28 H 3.804906 5.056583 6.789302 5.110285 4.425105 29 H 4.105241 4.243060 3.898047 3.083038 4.009989 30 H 4.834619 5.270142 5.640652 3.787277 2.266615 21 22 23 24 25 21 H 0.000000 22 H 2.543473 0.000000 23 H 2.846020 2.389371 0.000000 24 H 4.323113 6.463531 5.641634 0.000000 25 H 5.615324 7.434514 5.826975 2.495337 0.000000 26 H 5.626548 7.115459 5.055609 4.346300 2.478362 27 H 5.607055 6.514907 4.434170 4.405493 2.784491 28 H 3.833172 2.662444 1.770231 6.172419 6.427991 29 H 4.770712 6.077180 4.963987 2.452858 2.765016 30 H 3.913558 4.453832 4.155290 3.885699 4.957510 26 27 28 29 30 26 H 0.000000 27 H 2.466408 0.000000 28 H 6.063074 4.707238 0.000000 29 H 4.404740 3.073405 4.866718 0.000000 30 H 6.023341 4.526529 3.509728 2.408501 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7132680 0.7198039 0.6103294 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2966299873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000060 -0.000047 -0.000133 Rot= 1.000000 0.000025 0.000039 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.967099079134E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=7.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001601 -0.000029838 0.000151422 2 6 0.000221451 0.000082282 -0.000161113 3 6 0.000643021 0.000012459 -0.001192812 4 6 0.000292331 -0.000059325 -0.000410047 5 6 -0.000351112 0.000561920 0.000267123 6 6 -0.000333841 0.000228666 0.000644473 7 1 0.000026715 -0.000064585 0.000005583 8 1 -0.000063570 0.000055895 0.000069260 9 1 -0.000050456 0.000058542 0.000070794 10 6 0.000206019 0.000195501 0.000501796 11 6 0.000326933 0.000271297 0.000988499 12 6 -0.000183817 -0.000524834 0.000338248 13 6 -0.000413513 -0.000469959 -0.000642386 14 6 -0.000338824 -0.000395195 -0.000402445 15 6 -0.000019239 0.000202559 0.000040478 16 1 0.000048515 -0.000010961 0.000160889 17 1 -0.000045047 -0.000104778 0.000051586 18 1 -0.000071383 -0.000079493 -0.000103908 19 1 -0.000055234 -0.000064688 -0.000012614 20 1 -0.000032249 -0.000010659 0.000095706 21 1 -0.000040976 0.000103256 -0.000026960 22 1 0.000028038 0.000009064 -0.000059121 23 1 0.000097080 0.000065937 -0.000189340 24 1 -0.000023969 -0.000026818 -0.000076709 25 1 0.000003682 0.000014193 -0.000088295 26 1 -0.000012741 -0.000039145 0.000020233 27 1 0.000049521 0.000103030 0.000079977 28 1 0.000071061 -0.000114016 -0.000133429 29 1 0.000004670 0.000061792 -0.000016938 30 1 0.000015336 -0.000032101 0.000030050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192812 RMS 0.000273671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.012011115 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 12.12821 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847317 -0.798970 -0.885394 2 6 0 0.577969 0.701761 -0.685326 3 6 0 1.607827 1.691226 -0.328235 4 6 0 2.847877 0.947560 0.216782 5 6 0 2.465974 -0.314996 1.010109 6 6 0 1.807662 -1.398809 0.133821 7 1 0 3.506049 0.665301 -0.626800 8 1 0 3.365496 -0.732966 1.497829 9 1 0 1.288912 -2.132820 0.777946 10 6 0 -0.759146 0.568669 -0.701544 11 6 0 -2.000717 1.312805 -0.440251 12 6 0 -2.646107 0.690212 0.819242 13 6 0 -2.709039 -0.848002 0.756327 14 6 0 -1.334877 -1.509052 0.521256 15 6 0 -0.720124 -0.967052 -0.767832 16 1 0 -1.817987 2.393071 -0.289433 17 1 0 -2.063435 0.997167 1.709246 18 1 0 -3.142201 -1.232524 1.698473 19 1 0 -0.669374 -1.295587 1.380601 20 1 0 2.593898 -1.970222 -0.396146 21 1 0 1.771111 -0.034149 1.825650 22 1 0 3.436335 1.627961 0.857814 23 1 0 1.212325 2.390400 0.437476 24 1 0 -1.442206 -2.606421 0.474444 25 1 0 -3.402730 -1.152659 -0.050607 26 1 0 -3.663693 1.098155 0.954989 27 1 0 -2.689563 1.230239 -1.305688 28 1 0 1.887373 2.318775 -1.197436 29 1 0 -1.175025 -1.424285 -1.657977 30 1 0 1.187884 -1.036640 -1.910561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537781 0.000000 3 C 2.662683 1.472129 0.000000 4 C 2.875309 2.454934 1.545253 0.000000 5 C 2.539136 2.733653 2.559787 1.539242 0.000000 6 C 1.523439 2.568179 3.130774 2.567952 1.541398 7 H 3.046279 2.928892 2.178281 1.106567 2.173065 8 H 3.467756 3.820329 3.507223 2.175587 1.105310 9 H 2.177352 3.268250 3.993579 3.497717 2.178041 10 C 2.117773 1.343820 2.646140 3.741323 3.756597 11 C 3.573380 2.661402 3.630062 4.906523 4.970374 12 C 4.162627 3.557882 4.518262 5.532906 5.213468 13 C 3.917310 3.909546 5.124382 5.864680 5.208576 14 C 2.691626 3.162675 4.429777 4.860358 4.013878 15 C 1.580805 2.115843 3.560765 4.167235 3.706410 16 H 4.200969 2.959369 3.497184 4.910809 5.232090 17 H 4.293104 3.577465 4.255727 5.133313 4.767191 18 H 4.772902 4.823237 5.934528 6.544403 5.724275 19 H 2.771591 3.132622 4.126357 4.330963 3.305939 20 H 2.159106 3.359626 3.792512 2.992263 2.175705 21 H 2.964473 2.875787 2.764561 2.170630 1.107617 22 H 3.953704 3.377778 2.180402 1.104604 2.177125 23 H 3.472074 2.124757 1.109765 2.192151 3.036234 24 H 3.218378 4.046016 5.330738 5.576916 4.561956 25 H 4.345673 4.437083 5.768054 6.599433 6.022333 26 H 5.228318 4.565025 5.457776 6.555011 6.290695 27 H 4.099251 3.367625 4.431195 5.749875 5.859201 28 H 3.301427 2.142785 1.107915 2.191532 3.484937 29 H 2.253391 2.922175 4.383935 5.032307 4.648234 30 H 1.106093 2.212518 3.181409 3.349361 3.268731 6 7 8 9 10 6 C 0.000000 7 H 2.779139 0.000000 8 H 2.175020 2.547343 0.000000 9 H 1.105790 3.836469 2.605768 0.000000 10 C 3.340256 4.266944 4.852233 3.698848 0.000000 11 C 4.710219 5.547841 6.061153 4.917112 1.470888 12 C 4.966877 6.319864 6.214925 4.843097 2.426558 13 C 4.592547 6.544497 6.120706 4.199385 2.816811 14 C 3.168250 5.429586 4.863076 2.709103 2.478635 15 C 2.718289 4.532660 4.677640 2.790102 1.537647 16 H 5.263348 5.607528 6.311491 5.592478 2.149284 17 H 4.817474 6.048669 5.701873 4.679996 2.774290 18 H 5.193932 7.294372 6.529926 4.614397 3.831883 19 H 2.775036 5.030795 4.075594 2.213377 2.796218 20 H 1.107043 2.798429 2.390252 1.762929 4.216887 21 H 2.173917 3.084437 1.771405 2.394706 3.626610 22 H 3.512560 1.770778 2.447164 4.331429 4.599539 23 H 3.847693 3.061016 3.939024 4.536663 2.915951 24 H 3.483676 6.033418 5.260338 2.788444 3.454087 25 H 5.219463 7.167162 6.955766 4.864023 3.221060 26 H 6.069997 7.354904 7.284036 5.915981 3.385387 27 H 5.404545 6.258247 6.955402 5.610700 2.128186 28 H 3.949560 2.383215 4.331562 4.906831 3.211362 29 H 3.479599 5.228972 5.572554 3.536485 2.249352 30 H 2.166746 3.149371 4.056025 2.905149 2.798154 11 12 13 14 15 11 C 0.000000 12 C 1.546115 0.000000 13 C 2.569553 1.540786 0.000000 14 C 3.054622 2.577767 1.542909 0.000000 15 C 2.635332 2.995787 2.508588 1.527557 0.000000 16 H 1.105944 2.194236 3.520248 4.014620 3.567155 17 H 2.173453 1.107174 2.174743 2.867621 3.434903 18 H 3.515085 2.171651 1.105950 2.174564 3.466928 19 H 3.448432 2.857620 2.179514 1.107671 2.174000 20 H 5.647185 6.001061 5.541544 4.060735 3.482419 21 H 4.601661 4.587959 4.677345 3.677491 3.715200 22 H 5.598735 6.154426 6.626184 5.720016 5.162652 23 H 3.500751 4.233661 5.095686 4.658432 4.057045 24 H 4.063119 3.526479 2.185489 1.103599 2.179950 25 H 2.862861 2.173773 1.106871 2.174871 2.783027 26 H 2.181343 1.104683 2.176778 3.522647 3.987204 27 H 1.109192 2.192909 2.927691 3.560423 2.999344 28 H 4.086876 5.222227 5.913770 5.290468 4.216665 29 H 3.107456 3.573765 2.917904 2.186731 1.099251 30 H 4.224793 5.013315 4.725874 3.535707 2.225122 16 17 18 19 20 16 H 0.000000 17 H 2.450207 0.000000 18 H 4.341687 2.476968 0.000000 19 H 4.208862 2.703356 2.493971 0.000000 20 H 6.206000 5.910061 6.150972 3.776362 0.000000 21 H 4.821473 3.972519 5.058943 2.783031 3.059695 22 H 5.432262 5.600920 7.222618 5.067276 3.902440 23 H 3.116279 3.780093 5.803239 4.244618 4.649591 24 H 5.071454 3.859599 2.505159 1.771067 4.177656 25 H 3.891098 3.084241 1.770179 3.088692 6.061960 26 H 2.575271 1.771984 2.501357 3.857083 7.099151 27 H 1.773301 3.088072 3.910891 4.204416 6.243811 28 H 3.815715 5.079797 6.804015 5.123167 4.420038 29 H 4.105912 4.241567 3.895165 3.083051 4.011863 30 H 4.840065 5.273561 5.640313 3.787903 2.267577 21 22 23 24 25 21 H 0.000000 22 H 2.544069 0.000000 23 H 2.849159 2.388350 0.000000 24 H 4.332176 6.471254 5.658280 0.000000 25 H 5.616052 7.438406 5.838684 2.496549 0.000000 26 H 5.619364 7.120430 5.070825 4.346241 2.479010 27 H 5.594780 6.508882 4.428242 4.409618 2.786044 28 H 3.832599 2.664688 1.770242 6.175665 6.430495 29 H 4.769470 6.075364 4.964089 2.452764 2.760452 30 H 3.912086 4.451913 4.154333 3.881989 4.954455 26 27 28 29 30 26 H 0.000000 27 H 2.465165 0.000000 28 H 6.077596 4.705844 0.000000 29 H 4.402700 3.076431 4.858073 0.000000 30 H 6.025489 4.532020 3.500948 2.407780 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7144475 0.7194013 0.6098674 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2727335338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000059 -0.000041 -0.000132 Rot= 1.000000 0.000022 0.000038 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.951764192939E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.92D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.28D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002682 -0.000036026 0.000148837 2 6 0.000203432 0.000067631 -0.000148938 3 6 0.000581987 0.000003303 -0.001105096 4 6 0.000266651 -0.000041910 -0.000384715 5 6 -0.000308352 0.000534426 0.000240270 6 6 -0.000306438 0.000219315 0.000609696 7 1 0.000023912 -0.000057665 0.000005343 8 1 -0.000056489 0.000053829 0.000061842 9 1 -0.000046413 0.000056705 0.000067206 10 6 0.000192127 0.000171974 0.000465633 11 6 0.000314920 0.000252796 0.000929836 12 6 -0.000154719 -0.000482761 0.000321011 13 6 -0.000393289 -0.000422851 -0.000610758 14 6 -0.000334281 -0.000378375 -0.000389448 15 6 -0.000019332 0.000179448 0.000037048 16 1 0.000047006 -0.000012781 0.000150575 17 1 -0.000039881 -0.000099206 0.000046687 18 1 -0.000067379 -0.000072123 -0.000099920 19 1 -0.000053548 -0.000063491 -0.000013353 20 1 -0.000030752 -0.000009750 0.000090647 21 1 -0.000034741 0.000096085 -0.000025006 22 1 0.000025074 0.000009837 -0.000055553 23 1 0.000088976 0.000057602 -0.000176960 24 1 -0.000025465 -0.000024830 -0.000073916 25 1 0.000003738 0.000017021 -0.000082187 26 1 -0.000009561 -0.000034599 0.000020917 27 1 0.000047415 0.000097208 0.000077776 28 1 0.000062892 -0.000107237 -0.000121028 29 1 0.000005349 0.000057340 -0.000015699 30 1 0.000014478 -0.000030914 0.000029256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105096 RMS 0.000255331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.012729710 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 12.30660 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847324 -0.799334 -0.883966 2 6 0 0.579851 0.702195 -0.686768 3 6 0 1.613327 1.691118 -0.338637 4 6 0 2.850419 0.947254 0.213125 5 6 0 2.463140 -0.309955 1.012354 6 6 0 1.804774 -1.396699 0.139648 7 1 0 3.509706 0.658620 -0.627398 8 1 0 3.360051 -0.727488 1.505147 9 1 0 1.283448 -2.126800 0.786138 10 6 0 -0.757394 0.570228 -0.697149 11 6 0 -1.997625 1.315173 -0.431428 12 6 0 -2.647550 0.685692 0.822359 13 6 0 -2.712739 -0.851991 0.750475 14 6 0 -1.338137 -1.512684 0.517517 15 6 0 -0.720278 -0.965375 -0.767525 16 1 0 -1.812176 2.393821 -0.272218 17 1 0 -2.067088 0.986449 1.715923 18 1 0 -3.150454 -1.241329 1.688506 19 1 0 -0.675150 -1.302777 1.379664 20 1 0 2.590957 -1.971841 -0.386253 21 1 0 1.766389 -0.022955 1.824153 22 1 0 3.439250 1.629556 0.851745 23 1 0 1.220955 2.399274 0.420262 24 1 0 -1.445462 -2.609850 0.465983 25 1 0 -3.403301 -1.151186 -0.061169 26 1 0 -3.664911 1.094442 0.957508 27 1 0 -2.685305 1.241086 -1.298595 28 1 0 1.895390 2.308961 -1.213989 29 1 0 -1.174655 -1.418153 -1.660445 30 1 0 1.189640 -1.040242 -1.907631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537862 0.000000 3 C 2.662048 1.472154 0.000000 4 C 2.875165 2.454657 1.545371 0.000000 5 C 2.538973 2.730977 2.559619 1.539261 0.000000 6 C 1.523595 2.566857 3.130499 2.567662 1.541452 7 H 3.046266 2.930781 2.178461 1.106549 2.173068 8 H 3.467971 3.818114 3.507170 2.175731 1.105273 9 H 2.177526 3.266147 3.993800 3.497649 2.178020 10 C 2.117952 1.343781 2.646742 3.739928 3.750861 11 C 3.573467 2.661639 3.631656 4.904523 4.962254 12 C 4.163051 3.562843 4.529224 5.537801 5.210236 13 C 3.917680 3.914372 5.135019 5.871520 5.210768 14 C 2.692445 3.167754 4.439425 4.867027 4.017602 15 C 1.580666 2.116045 3.561828 4.167698 3.705630 16 H 4.200407 2.958926 3.497467 4.905905 5.219085 17 H 4.294443 3.586085 4.273551 5.142160 4.764308 18 H 4.774432 4.830568 5.949972 6.555694 5.730364 19 H 2.774059 3.140872 4.141630 4.342014 3.312019 20 H 2.159339 3.359364 3.791477 2.991269 2.175845 21 H 2.963335 2.870267 2.763899 2.170676 1.107632 22 H 3.953515 3.376860 2.180549 1.104578 2.177220 23 H 3.474437 2.125231 1.109671 2.192355 3.038670 24 H 3.218259 4.049736 5.338720 5.583146 4.567844 25 H 4.343801 4.437555 5.772542 6.602098 6.022894 26 H 5.228545 4.568972 5.467707 6.559367 6.287157 27 H 4.100573 3.365408 4.427446 5.745944 5.852579 28 H 3.296795 2.142499 1.107939 2.191570 3.483914 29 H 2.252610 2.919283 4.380364 5.030570 4.648172 30 H 1.105941 2.213241 3.178298 3.347527 3.268245 6 7 8 9 10 6 C 0.000000 7 H 2.778397 0.000000 8 H 2.175159 2.547830 0.000000 9 H 1.105793 3.835736 2.605250 0.000000 10 C 3.336725 4.268586 4.846393 3.693120 0.000000 11 C 4.705169 5.549790 6.052064 4.908675 1.470960 12 C 4.962422 6.325688 6.209231 4.833650 2.427947 13 C 4.591049 6.549756 6.120768 4.194749 2.818101 14 C 3.167669 5.433873 4.864660 2.705921 2.480160 15 C 2.717515 4.533185 4.676614 2.788852 1.537663 16 H 5.255473 5.608878 6.297105 5.580235 2.149098 17 H 4.812001 6.057992 5.695247 4.667217 2.776951 18 H 5.193976 7.302805 6.533325 4.610620 3.834035 19 H 2.774253 5.038690 4.077934 2.206217 2.797867 20 H 1.106998 2.796708 2.391091 1.762978 4.215474 21 H 2.173983 3.084445 1.771409 2.395177 3.616394 22 H 3.512380 1.770747 2.447215 4.331512 4.597072 23 H 3.850844 3.060368 3.940729 4.541268 2.916828 24 H 3.484575 6.035898 5.264608 2.789764 3.455315 25 H 5.217725 7.168381 6.955271 4.861622 3.220025 26 H 6.065652 7.360503 7.278010 5.906948 3.386199 27 H 5.402523 6.258429 6.948566 5.607117 2.128057 28 H 3.946195 2.381960 4.331160 4.904177 3.213655 29 H 3.481061 5.227180 5.573289 3.539805 2.248489 30 H 2.167210 3.147671 4.056544 2.906165 2.801753 11 12 13 14 15 11 C 0.000000 12 C 1.546166 0.000000 13 C 2.569996 1.540742 0.000000 14 C 3.054864 2.576887 1.542826 0.000000 15 C 2.635427 2.994684 2.507405 1.527295 0.000000 16 H 1.105993 2.194004 3.520257 4.013623 3.566759 17 H 2.173477 1.107180 2.174584 2.865870 3.433807 18 H 3.515514 2.171758 1.105930 2.174705 3.466121 19 H 3.447123 2.855689 2.179646 1.107660 2.174005 20 H 5.644607 5.997097 5.538537 4.057758 3.481755 21 H 4.587595 4.581334 4.680028 3.683025 3.713282 22 H 5.595086 6.159617 6.634403 5.727898 5.163078 23 H 3.501416 4.250103 5.114070 4.675663 4.062030 24 H 4.063992 3.525991 2.185633 1.103606 2.179846 25 H 2.862855 2.173914 1.106870 2.174962 2.780661 26 H 2.181217 1.104702 2.176717 3.522013 3.986157 27 H 1.109221 2.192791 2.929234 3.563197 3.001972 28 H 4.093359 5.236413 5.923309 5.297054 4.214538 29 H 3.107866 3.572100 2.915266 2.186134 1.099442 30 H 4.229163 5.015548 4.725413 3.534714 2.225586 16 17 18 19 20 16 H 0.000000 17 H 2.449160 0.000000 18 H 4.341629 2.477383 0.000000 19 H 4.205518 2.700207 2.495254 0.000000 20 H 6.201579 5.904913 6.148339 3.772739 0.000000 21 H 4.800177 3.965621 5.067364 2.792244 3.060059 22 H 5.424470 5.610718 7.236460 5.079918 3.901577 23 H 3.111181 3.806053 5.828521 4.268589 4.651238 24 H 5.071108 3.857737 2.504877 1.771054 4.174450 25 H 3.891438 3.084316 1.770147 3.088979 6.058901 26 H 2.575507 1.771975 2.500970 3.855328 7.095327 27 H 1.773302 3.087774 3.911716 4.205358 6.244534 28 H 3.826249 5.102417 6.818327 5.136084 4.415227 29 H 4.106672 4.240095 3.892367 3.083031 4.013722 30 H 4.845438 5.276732 5.639952 3.788492 2.268514 21 22 23 24 25 21 H 0.000000 22 H 2.544570 0.000000 23 H 2.852297 2.387358 0.000000 24 H 4.341962 6.479335 5.674785 0.000000 25 H 5.617209 7.442207 5.849897 2.497744 0.000000 26 H 5.612367 7.125071 5.085559 4.346186 2.479715 27 H 5.582734 6.502695 4.422074 4.413689 2.787419 28 H 3.832072 2.666899 1.770253 6.178859 6.432553 29 H 4.768515 6.073528 4.963974 2.452585 2.756051 30 H 3.910718 4.450025 4.153353 3.878333 4.951448 26 27 28 29 30 26 H 0.000000 27 H 2.463967 0.000000 28 H 6.091585 4.704283 0.000000 29 H 4.400930 3.079700 4.849317 0.000000 30 H 6.027650 4.537685 3.492332 2.407033 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7156398 0.7189876 0.6094094 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2483655935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000057 -0.000035 -0.000131 Rot= 1.000000 0.000020 0.000038 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.937487064959E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.86D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.28D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003745 -0.000040357 0.000145626 2 6 0.000185791 0.000055135 -0.000136664 3 6 0.000523858 -0.000004188 -0.001017959 4 6 0.000242573 -0.000027709 -0.000360925 5 6 -0.000268256 0.000505543 0.000215065 6 6 -0.000281939 0.000209298 0.000575914 7 1 0.000021066 -0.000051376 0.000004863 8 1 -0.000049783 0.000051464 0.000054829 9 1 -0.000042782 0.000054976 0.000063594 10 6 0.000178062 0.000150602 0.000429479 11 6 0.000300776 0.000233761 0.000869814 12 6 -0.000127894 -0.000442609 0.000303158 13 6 -0.000371245 -0.000378320 -0.000577153 14 6 -0.000326379 -0.000360182 -0.000375690 15 6 -0.000019115 0.000158294 0.000032861 16 1 0.000045065 -0.000014453 0.000140084 17 1 -0.000035059 -0.000093505 0.000041827 18 1 -0.000063053 -0.000064968 -0.000095558 19 1 -0.000051554 -0.000061902 -0.000014119 20 1 -0.000029579 -0.000009015 0.000085839 21 1 -0.000028876 0.000089097 -0.000023059 22 1 0.000022540 0.000010221 -0.000052298 23 1 0.000081206 0.000049732 -0.000164384 24 1 -0.000026400 -0.000022735 -0.000070949 25 1 0.000003879 0.000019291 -0.000075839 26 1 -0.000006685 -0.000030499 0.000021396 27 1 0.000045170 0.000091070 0.000075271 28 1 0.000055184 -0.000100188 -0.000108969 29 1 0.000005964 0.000053031 -0.000014488 30 1 0.000013718 -0.000029512 0.000028437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017959 RMS 0.000237242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.013525586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 12.48498 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847341 -0.799763 -0.882465 2 6 0 0.581698 0.702547 -0.688191 3 6 0 1.618659 1.690939 -0.348940 4 6 0 2.852913 0.947058 0.209425 5 6 0 2.460496 -0.304825 1.014522 6 6 0 1.801905 -1.394531 0.145581 7 1 0 3.513251 0.652168 -0.628073 8 1 0 3.354928 -0.721851 1.512151 9 1 0 1.277969 -2.120559 0.794553 10 6 0 -0.755649 0.571691 -0.692790 11 6 0 -1.994452 1.317525 -0.422550 12 6 0 -2.648834 0.681237 0.825529 13 6 0 -2.716486 -0.855841 0.744529 14 6 0 -1.341558 -1.516403 0.513635 15 6 0 -0.720439 -0.963779 -0.767244 16 1 0 -1.806171 2.394462 -0.254954 17 1 0 -2.070429 0.975617 1.722551 18 1 0 -3.158811 -1.249985 1.678357 19 1 0 -0.681081 -1.310305 1.378608 20 1 0 2.587940 -1.973533 -0.376195 21 1 0 1.762066 -0.011753 1.822721 22 1 0 3.442103 1.631300 0.845589 23 1 0 1.229371 2.407834 0.403176 24 1 0 -1.449071 -2.613320 0.457242 25 1 0 -3.403937 -1.149360 -0.071814 26 1 0 -3.665884 1.090944 0.960261 27 1 0 -2.681029 1.252016 -1.291312 28 1 0 1.903066 2.299170 -1.230273 29 1 0 -1.174189 -1.412076 -1.662978 30 1 0 1.191449 -1.043944 -1.904590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537935 0.000000 3 C 2.661424 1.472175 0.000000 4 C 2.875053 2.454367 1.545481 0.000000 5 C 2.538856 2.728353 2.559451 1.539281 0.000000 6 C 1.523752 2.565505 3.130217 2.567438 1.541513 7 H 3.046293 2.932603 2.178632 1.106530 2.173073 8 H 3.468177 3.815916 3.507113 2.175861 1.105239 9 H 2.177690 3.263931 3.993891 3.497585 2.177991 10 C 2.118122 1.343741 2.647317 3.738531 3.745235 11 C 3.573545 2.661825 3.633102 4.902406 4.954165 12 C 4.163393 3.567651 4.539864 5.542514 5.207042 13 C 3.918050 3.919091 5.145410 5.878349 5.213219 14 C 2.693315 3.172859 4.449041 4.873887 4.021743 15 C 1.580542 2.116235 3.562848 4.168216 3.705031 16 H 4.199758 2.958410 3.497604 4.900784 5.205973 17 H 4.295517 3.594443 4.290936 5.150696 4.761314 18 H 4.775957 4.837802 5.965164 6.567007 5.736777 19 H 2.776541 3.149260 4.157005 4.353366 3.318592 20 H 2.159566 3.359129 3.790593 2.990487 2.175987 21 H 2.962383 2.864990 2.763302 2.170712 1.107647 22 H 3.953357 3.375942 2.180690 1.104553 2.177309 23 H 3.476709 2.125692 1.109578 2.192555 3.041042 24 H 3.218278 4.053518 5.346732 5.589702 4.574322 25 H 4.341974 4.437878 5.776726 6.604713 6.023698 26 H 5.228730 4.572767 5.477261 6.563472 6.283601 27 H 4.101993 3.363191 4.423577 5.741927 5.846016 28 H 3.292251 2.142213 1.107963 2.191608 3.482905 29 H 2.251824 2.916329 4.376687 5.028812 4.648219 30 H 1.105791 2.213968 3.175238 3.345685 3.267719 6 7 8 9 10 6 C 0.000000 7 H 2.777810 0.000000 8 H 2.175292 2.548245 0.000000 9 H 1.105798 3.835149 2.604821 0.000000 10 C 3.333163 4.270150 4.840647 3.687276 0.000000 11 C 4.700037 5.551553 6.043011 4.900051 1.471031 12 C 4.957844 6.331279 6.203649 4.823982 2.429288 13 C 4.589638 6.554979 6.121214 4.190189 2.819329 14 C 3.167281 5.438324 4.866757 2.702932 2.481711 15 C 2.716802 4.533739 4.675766 2.787649 1.537677 16 H 5.247390 5.609907 6.282595 5.567656 2.148904 17 H 4.806184 6.066922 5.688599 4.653950 2.779510 18 H 5.194131 7.311239 6.537227 4.606954 3.836148 19 H 2.773566 5.046830 4.080867 2.198979 2.799672 20 H 1.106952 2.795344 2.391826 1.763034 4.214022 21 H 2.174043 3.084450 1.771413 2.395526 3.606534 22 H 3.512253 1.770718 2.447289 4.331574 4.594617 23 H 3.853847 3.059730 3.942429 4.545535 2.917682 24 H 3.485889 6.038706 5.269620 2.791655 3.456545 25 H 5.216144 7.169548 6.955139 4.859430 3.218860 26 H 6.061188 7.365820 7.272042 5.897702 3.386985 27 H 5.400515 6.258499 6.941781 5.603460 2.127947 28 H 3.942923 2.380747 4.330746 4.901497 3.215873 29 H 3.482574 5.225345 5.574114 3.543231 2.247614 30 H 2.167664 3.145959 4.056908 2.907225 2.805339 11 12 13 14 15 11 C 0.000000 12 C 1.546214 0.000000 13 C 2.570395 1.540697 0.000000 14 C 3.055138 2.576018 1.542751 0.000000 15 C 2.635578 2.993611 2.506254 1.527034 0.000000 16 H 1.106043 2.193778 3.520243 4.012663 3.566376 17 H 2.173507 1.107185 2.174432 2.864069 3.432609 18 H 3.515914 2.171868 1.105910 2.174848 3.465333 19 H 3.445955 2.853802 2.179786 1.107648 2.174008 20 H 5.641943 5.992974 5.535538 4.054838 3.481076 21 H 4.573800 4.575004 4.683205 3.689195 3.711752 22 H 5.591312 6.164620 6.642613 5.735996 5.163568 23 H 3.501947 4.266144 5.132045 4.692709 4.066868 24 H 4.064852 3.525503 2.185774 1.103615 2.179738 25 H 2.862724 2.174050 1.106869 2.175059 2.778349 26 H 2.181098 1.104719 2.176665 3.521396 3.985198 27 H 1.109246 2.192679 2.930694 3.565973 3.004714 28 H 4.099597 5.250126 5.932470 5.303528 4.212365 29 H 3.108410 3.570602 2.912759 2.185530 1.099635 30 H 4.233550 5.017726 4.724952 3.533717 2.226050 16 17 18 19 20 16 H 0.000000 17 H 2.448159 0.000000 18 H 4.341580 2.477868 0.000000 19 H 4.202339 2.697040 2.496524 0.000000 20 H 6.196957 5.899374 6.145717 3.769045 0.000000 21 H 4.779007 3.958907 5.076326 2.802220 3.060373 22 H 5.416456 5.620231 7.250336 5.092917 3.900920 23 H 3.106095 3.831537 5.853363 4.292535 4.652903 24 H 5.070762 3.855848 2.504599 1.771038 4.171498 25 H 3.891667 3.084399 1.770116 3.089268 6.055947 26 H 2.575740 1.771965 2.500547 3.853578 7.091364 27 H 1.773302 3.087491 3.912444 4.206395 6.245289 28 H 3.836505 5.124415 6.832220 5.149019 4.410725 29 H 4.107513 4.238646 3.889668 3.082979 4.015552 30 H 4.850738 5.279643 5.639568 3.789025 2.269430 21 22 23 24 25 21 H 0.000000 22 H 2.544983 0.000000 23 H 2.855394 2.386403 0.000000 24 H 4.352480 6.487774 5.691131 0.000000 25 H 5.618807 7.445937 5.860613 2.498916 0.000000 26 H 5.605570 7.129419 5.099809 4.346132 2.480476 27 H 5.570943 6.496380 4.415703 4.417690 2.788616 28 H 3.831582 2.669062 1.770263 6.181998 6.434180 29 H 4.767871 6.071672 4.963648 2.452321 2.751835 30 H 3.909459 4.448130 4.152348 3.874731 4.948510 26 27 28 29 30 26 H 0.000000 27 H 2.462817 0.000000 28 H 6.105035 4.702572 0.000000 29 H 4.399436 3.083194 4.840463 0.000000 30 H 6.029826 4.543526 3.483894 2.406271 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7168460 0.7185642 0.6089566 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2236982905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000056 -0.000030 -0.000129 Rot= 1.000000 0.000018 0.000037 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.924253852543E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.80D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004766 -0.000043006 0.000141858 2 6 0.000168592 0.000044619 -0.000124260 3 6 0.000468613 -0.000010113 -0.000931622 4 6 0.000220081 -0.000016502 -0.000338464 5 6 -0.000230679 0.000475409 0.000191371 6 6 -0.000259865 0.000198672 0.000542824 7 1 0.000018207 -0.000045677 0.000004183 8 1 -0.000043444 0.000048832 0.000048209 9 1 -0.000039478 0.000053325 0.000059917 10 6 0.000163886 0.000131253 0.000393524 11 6 0.000284688 0.000214350 0.000808601 12 6 -0.000103383 -0.000404264 0.000284692 13 6 -0.000347738 -0.000336320 -0.000541793 14 6 -0.000315505 -0.000340759 -0.000361067 15 6 -0.000018640 0.000138964 0.000028159 16 1 0.000042733 -0.000015955 0.000129449 17 1 -0.000030583 -0.000087684 0.000037018 18 1 -0.000058464 -0.000058038 -0.000090846 19 1 -0.000049294 -0.000059949 -0.000014892 20 1 -0.000028681 -0.000008393 0.000081232 21 1 -0.000023370 0.000082278 -0.000021146 22 1 0.000020394 0.000010241 -0.000049312 23 1 0.000073745 0.000042345 -0.000151658 24 1 -0.000026823 -0.000020538 -0.000067804 25 1 0.000004084 0.000021025 -0.000069302 26 1 -0.000004111 -0.000026814 0.000021658 27 1 0.000042799 0.000084660 0.000072461 28 1 0.000047930 -0.000092911 -0.000097287 29 1 0.000006514 0.000048862 -0.000013289 30 1 0.000013028 -0.000027912 0.000027588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931622 RMS 0.000219393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.014415553 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 12.66337 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847371 -0.800248 -0.880886 2 6 0 0.583507 0.702823 -0.689589 3 6 0 1.623822 1.690693 -0.359125 4 6 0 2.855367 0.946958 0.205661 5 6 0 2.458049 -0.299611 1.016616 6 6 0 1.799035 -1.392306 0.151637 7 1 0 3.516661 0.645917 -0.628863 8 1 0 3.350139 -0.716070 1.518834 9 1 0 1.272431 -2.114066 0.803220 10 6 0 -0.753915 0.573065 -0.688475 11 6 0 -1.991209 1.319854 -0.413631 12 6 0 -2.649957 0.676844 0.828749 13 6 0 -2.720271 -0.859554 0.738496 14 6 0 -1.345130 -1.520208 0.509601 15 6 0 -0.720606 -0.962258 -0.767000 16 1 0 -1.799996 2.394990 -0.237670 17 1 0 -2.073451 0.964677 1.729118 18 1 0 -3.167245 -1.258483 1.668044 19 1 0 -0.687154 -1.318171 1.377419 20 1 0 2.584812 -1.975327 -0.365937 21 1 0 1.758163 -0.000532 1.821368 22 1 0 3.444932 1.633174 0.839308 23 1 0 1.237574 2.416070 0.386263 24 1 0 -1.453024 -2.616829 0.448207 25 1 0 -3.404637 -1.147192 -0.082517 26 1 0 -3.666610 1.087651 0.963256 27 1 0 -2.676748 1.262997 -1.283851 28 1 0 1.910392 2.289438 -1.246264 29 1 0 -1.173620 -1.406050 -1.665584 30 1 0 1.193326 -1.047734 -1.901430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538000 0.000000 3 C 2.660808 1.472191 0.000000 4 C 2.874954 2.454062 1.545584 0.000000 5 C 2.538786 2.725788 2.559279 1.539300 0.000000 6 C 1.523910 2.564125 3.129930 2.567277 1.541581 7 H 3.046313 2.934334 2.178797 1.106511 2.173082 8 H 3.468369 3.813743 3.507051 2.175978 1.105207 9 H 2.177844 3.261588 3.993834 3.497518 2.177952 10 C 2.118284 1.343703 2.647867 3.737137 3.739735 11 C 3.573612 2.661962 3.634411 4.900191 4.946128 12 C 4.163647 3.572298 4.550178 5.547052 5.203891 13 C 3.918416 3.923697 5.155548 5.885162 5.215926 14 C 2.694226 3.177981 4.458615 4.880928 4.026300 15 C 1.580433 2.116412 3.563826 4.168784 3.704624 16 H 4.199027 2.957828 3.497615 4.895482 5.192789 17 H 4.296310 3.602518 4.307863 5.158922 4.758212 18 H 4.777464 4.844925 5.980082 6.578327 5.743495 19 H 2.779020 3.157771 4.172464 4.365006 3.325650 20 H 2.159788 3.358938 3.789889 2.989929 2.176131 21 H 2.961632 2.859970 2.762760 2.170738 1.107662 22 H 3.953219 3.375031 2.180824 1.104530 2.177392 23 H 3.478883 2.126141 1.109488 2.192752 3.043325 24 H 3.218426 4.057355 5.354765 5.596574 4.581384 25 H 4.340200 4.438061 5.780614 6.607281 6.024747 26 H 5.228867 4.576405 5.486439 6.567338 6.280031 27 H 4.103508 3.360983 4.419609 5.737841 5.839524 28 H 3.287807 2.141928 1.107986 2.191647 3.481914 29 H 2.251034 2.913316 4.372909 5.027021 4.648379 30 H 1.105642 2.214698 3.172225 3.343801 3.267140 6 7 8 9 10 6 C 0.000000 7 H 2.777368 0.000000 8 H 2.175418 2.548596 0.000000 9 H 1.105807 3.834702 2.604489 0.000000 10 C 3.329568 4.271613 4.835012 3.681291 0.000000 11 C 4.694816 5.553121 6.034020 4.891205 1.471098 12 C 4.953119 6.336621 6.198191 4.814037 2.430579 13 C 4.588285 6.560140 6.122041 4.185649 2.820496 14 C 3.167060 5.442904 4.869367 2.700094 2.483287 15 C 2.716142 4.534285 4.675105 2.786476 1.537690 16 H 5.239102 5.610626 6.268004 5.554714 2.148703 17 H 4.799996 6.075445 5.681941 4.640137 2.781959 18 H 5.194356 7.319640 6.541618 4.603332 3.838217 19 H 2.772936 5.055183 4.084392 2.191604 2.801633 20 H 1.106906 2.794351 2.392450 1.763099 4.212533 21 H 2.174099 3.084452 1.771414 2.395744 3.597063 22 H 3.512178 1.770691 2.447384 4.331613 4.592197 23 H 3.856684 3.059111 3.944102 4.549417 2.918520 24 H 3.487592 6.041801 5.275367 2.794085 3.457777 25 H 5.214702 7.170642 6.955371 4.857401 3.217576 26 H 6.056582 7.370845 7.266143 5.888186 3.387744 27 H 5.398509 6.258443 6.935064 5.599682 2.127855 28 H 3.939767 2.379589 4.330324 4.898798 3.218012 29 H 3.484130 5.223418 5.575032 3.546752 2.246728 30 H 2.168109 3.144163 4.057098 2.908341 2.808913 11 12 13 14 15 11 C 0.000000 12 C 1.546260 0.000000 13 C 2.570749 1.540652 0.000000 14 C 3.055443 2.575163 1.542683 0.000000 15 C 2.635780 2.992568 2.505140 1.526777 0.000000 16 H 1.106093 2.193561 3.520208 4.011744 3.566004 17 H 2.173543 1.107191 2.174288 2.862224 3.431308 18 H 3.516284 2.171979 1.105888 2.174993 3.464568 19 H 3.444938 2.851967 2.179934 1.107636 2.174011 20 H 5.639190 5.988663 5.532506 4.051931 3.480366 21 H 4.560311 4.568988 4.686886 3.696021 3.710642 22 H 5.587456 6.169469 6.650834 5.744321 5.164127 23 H 3.502365 4.281775 5.149594 4.709549 4.071558 24 H 4.065696 3.525016 2.185909 1.103625 2.179626 25 H 2.862469 2.174179 1.106868 2.175159 2.776101 26 H 2.180987 1.104734 2.176622 3.520795 3.984326 27 H 1.109269 2.192572 2.932065 3.568741 3.007555 28 H 4.105589 5.263356 5.941251 5.309886 4.210151 29 H 3.109082 3.569273 2.910393 2.184920 1.099830 30 H 4.237957 5.019847 4.724496 3.532713 2.226516 16 17 18 19 20 16 H 0.000000 17 H 2.447208 0.000000 18 H 4.341541 2.478418 0.000000 19 H 4.199344 2.693864 2.497774 0.000000 20 H 6.192146 5.893411 6.143053 3.765223 0.000000 21 H 4.758010 3.952392 5.085823 2.812977 3.060632 22 H 5.408282 5.629494 7.264253 5.106284 3.900475 23 H 3.101059 3.856512 5.877732 4.316425 4.654592 24 H 5.070419 3.853939 2.504328 1.771018 4.168749 25 H 3.891786 3.084488 1.770086 3.089556 6.053068 26 H 2.575967 1.771954 2.500087 3.851839 7.087232 27 H 1.773301 3.087223 3.913072 4.207525 6.246065 28 H 3.846477 5.145765 6.845680 5.161957 4.406590 29 H 4.108429 4.237221 3.887080 3.082894 4.017334 30 H 4.855967 5.282282 5.639161 3.789484 2.270331 21 22 23 24 25 21 H 0.000000 22 H 2.545315 0.000000 23 H 2.858409 2.385499 0.000000 24 H 4.363748 6.496573 5.707296 0.000000 25 H 5.620864 7.449617 5.870836 2.500059 0.000000 26 H 5.598987 7.133512 5.113574 4.346080 2.481289 27 H 5.559436 6.489977 4.409169 4.421604 2.789630 28 H 3.831123 2.671162 1.770273 6.185083 6.435392 29 H 4.767564 6.069794 4.963118 2.451972 2.747825 30 H 3.908311 4.446194 4.151317 3.871178 4.945665 26 27 28 29 30 26 H 0.000000 27 H 2.461720 0.000000 28 H 6.117943 4.700728 0.000000 29 H 4.398220 3.086896 4.831521 0.000000 30 H 6.032020 4.549544 3.475649 2.405504 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7180679 0.7181317 0.6085100 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1988786836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000055 -0.000026 -0.000126 Rot= 1.000000 0.000015 0.000036 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.912051160725E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.73D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.38D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005726 -0.000044153 0.000137572 2 6 0.000151880 0.000035907 -0.000111716 3 6 0.000416214 -0.000014569 -0.000846291 4 6 0.000199130 -0.000008050 -0.000317124 5 6 -0.000195470 0.000444142 0.000169044 6 6 -0.000239781 0.000187481 0.000510158 7 1 0.000015362 -0.000040518 0.000003345 8 1 -0.000037460 0.000045960 0.000041968 9 1 -0.000036416 0.000051734 0.000056133 10 6 0.000149645 0.000113787 0.000357952 11 6 0.000266848 0.000194730 0.000746383 12 6 -0.000081224 -0.000367619 0.000265613 13 6 -0.000323096 -0.000296803 -0.000504916 14 6 -0.000302001 -0.000320231 -0.000345460 15 6 -0.000017953 0.000121321 0.000023172 16 1 0.000040050 -0.000017270 0.000118707 17 1 -0.000026463 -0.000081760 0.000032275 18 1 -0.000053676 -0.000051345 -0.000085816 19 1 -0.000046811 -0.000057654 -0.000015652 20 1 -0.000028019 -0.000007829 0.000076781 21 1 -0.000018213 0.000075611 -0.000019289 22 1 0.000018596 0.000009921 -0.000046546 23 1 0.000066597 0.000035453 -0.000138828 24 1 -0.000026777 -0.000018248 -0.000064477 25 1 0.000004335 0.000022247 -0.000062629 26 1 -0.000001835 -0.000023516 0.000021691 27 1 0.000040314 0.000078023 0.000069345 28 1 0.000041123 -0.000085446 -0.000086018 29 1 0.000006994 0.000044828 -0.000012086 30 1 0.000012382 -0.000026133 0.000026708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846291 RMS 0.000201775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.015423056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 12.84176 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847414 -0.800781 -0.879222 2 6 0 0.585276 0.703034 -0.690954 3 6 0 1.628814 1.690389 -0.369172 4 6 0 2.857788 0.946940 0.201815 5 6 0 2.455812 -0.294317 1.018636 6 6 0 1.796146 -1.390021 0.157836 7 1 0 3.519910 0.639836 -0.629814 8 1 0 3.345701 -0.710160 1.525182 9 1 0 1.266792 -2.107288 0.812167 10 6 0 -0.752196 0.574353 -0.684212 11 6 0 -1.987909 1.322151 -0.404686 12 6 0 -2.650917 0.672508 0.832018 13 6 0 -2.724084 -0.863131 0.732388 14 6 0 -1.348846 -1.524096 0.505405 15 6 0 -0.720778 -0.960808 -0.766801 16 1 0 -1.793680 2.395400 -0.220395 17 1 0 -2.076145 0.953636 1.735615 18 1 0 -3.175733 -1.266820 1.657584 19 1 0 -0.693357 -1.326377 1.376079 20 1 0 2.581536 -1.977257 -0.355443 21 1 0 1.754707 0.010718 1.820107 22 1 0 3.447780 1.635154 0.832855 23 1 0 1.245569 2.423969 0.369577 24 1 0 -1.457311 -2.620371 0.438864 25 1 0 -3.405402 -1.144692 -0.093254 26 1 0 -3.667090 1.084549 0.966500 27 1 0 -2.672475 1.273999 -1.276221 28 1 0 1.917356 2.279802 -1.261931 29 1 0 -1.172942 -1.400073 -1.668274 30 1 0 1.195286 -1.051597 -1.898139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538057 0.000000 3 C 2.660200 1.472204 0.000000 4 C 2.874853 2.453740 1.545678 0.000000 5 C 2.538762 2.723290 2.559100 1.539318 0.000000 6 C 1.524069 2.562719 3.129642 2.567178 1.541656 7 H 3.046280 2.935952 2.178954 1.106492 2.173093 8 H 3.468545 3.811603 3.506980 2.176083 1.105177 9 H 2.177989 3.259102 3.993616 3.497443 2.177903 10 C 2.118437 1.343665 2.648395 3.735753 3.734380 11 C 3.573665 2.662055 3.635594 4.897899 4.938165 12 C 4.163802 3.576775 4.560158 5.551424 5.200794 13 C 3.918772 3.928184 5.165425 5.891957 5.218889 14 C 2.695168 3.183112 4.468137 4.888145 4.031275 15 C 1.580339 2.116576 3.564763 4.169395 3.704418 16 H 4.198215 2.957188 3.497520 4.890037 5.179571 17 H 4.296807 3.610290 4.324309 5.166845 4.755005 18 H 4.778942 4.851921 5.994705 6.589641 5.750505 19 H 2.781476 3.166392 4.187990 4.376928 3.333193 20 H 2.160005 3.358807 3.789392 2.989613 2.176279 21 H 2.961096 2.855223 2.762261 2.170753 1.107678 22 H 3.953086 3.374133 2.180953 1.104509 2.177469 23 H 3.480954 2.126577 1.109399 2.192945 3.045495 24 H 3.218698 4.061240 5.362811 5.603748 4.589030 25 H 4.338486 4.438112 5.784215 6.609807 6.026049 26 H 5.228949 4.579882 5.495240 6.570975 6.276457 27 H 4.105111 3.358791 4.415564 5.733705 5.833122 28 H 3.283479 2.141646 1.108008 2.191686 3.480949 29 H 2.250243 2.910248 4.369034 5.025186 4.648660 30 H 1.105493 2.215431 3.169254 3.341837 3.266493 6 7 8 9 10 6 C 0.000000 7 H 2.777062 0.000000 8 H 2.175537 2.548891 0.000000 9 H 1.105819 3.834389 2.604269 0.000000 10 C 3.325937 4.272954 4.829508 3.675141 0.000000 11 C 4.689497 5.554486 6.025120 4.882096 1.471164 12 C 4.948224 6.341698 6.192873 4.803760 2.431816 13 C 4.586960 6.565209 6.123251 4.181075 2.821605 14 C 3.166979 5.447578 4.872495 2.697365 2.484888 15 C 2.715527 4.534783 4.674640 2.785317 1.537702 16 H 5.230615 5.611049 6.253382 5.541379 2.148494 17 H 4.793407 6.083548 5.675289 4.625715 2.784287 18 H 5.194613 7.327971 6.546487 4.599689 3.840242 19 H 2.772326 5.063716 4.088513 2.184033 2.803754 20 H 1.106860 2.793744 2.392955 1.763171 4.211007 21 H 2.174151 3.084452 1.771414 2.395820 3.588016 22 H 3.512154 1.770667 2.447495 4.331629 4.589835 23 H 3.859338 3.058519 3.945724 4.552870 2.919352 24 H 3.489660 6.045143 5.281848 2.797025 3.459010 25 H 5.213380 7.171638 6.955971 4.855489 3.216185 26 H 6.051808 7.375565 7.260326 5.878336 3.388474 27 H 5.396489 6.258246 6.928433 5.595739 2.127781 28 H 3.936753 2.378495 4.329900 4.896087 3.220065 29 H 3.485723 5.221350 5.576044 3.550358 2.245833 30 H 2.168548 3.142208 4.057091 2.909529 2.812475 11 12 13 14 15 11 C 0.000000 12 C 1.546303 0.000000 13 C 2.571059 1.540606 0.000000 14 C 3.055779 2.574322 1.542620 0.000000 15 C 2.636029 2.991552 2.504066 1.526522 0.000000 16 H 1.106143 2.193350 3.520152 4.010874 3.565643 17 H 2.173586 1.107196 2.174151 2.860339 3.429898 18 H 3.516626 2.172092 1.105866 2.175138 3.463826 19 H 3.444081 2.850191 2.180089 1.107625 2.174013 20 H 5.636342 5.984137 5.529400 4.048990 3.479607 21 H 4.547168 4.563312 4.691089 3.703531 3.709984 22 H 5.583565 6.174204 6.659086 5.752886 5.164764 23 H 3.502694 4.296984 5.166701 4.726167 4.076100 24 H 4.066520 3.524531 2.186038 1.103636 2.179509 25 H 2.862095 2.174302 1.106867 2.175261 2.773930 26 H 2.180884 1.104748 2.176586 3.520212 3.983538 27 H 1.109289 2.192471 2.933342 3.571487 3.010480 28 H 4.111333 5.276091 5.949646 5.316125 4.207903 29 H 3.109876 3.568118 2.908182 2.184308 1.100027 30 H 4.242383 5.021910 4.724050 3.531697 2.226986 16 17 18 19 20 16 H 0.000000 17 H 2.446312 0.000000 18 H 4.341513 2.479034 0.000000 19 H 4.196555 2.690694 2.498996 0.000000 20 H 6.187156 5.886990 6.140289 3.761215 0.000000 21 H 4.737237 3.946095 5.095857 2.824536 3.060835 22 H 5.400020 5.638545 7.278224 5.120037 3.900249 23 H 3.096114 3.880943 5.901593 4.340228 4.656313 24 H 5.070082 3.852018 2.504067 1.770994 4.166151 25 H 3.891794 3.084585 1.770056 3.089844 6.050235 26 H 2.576182 1.771943 2.499594 3.850118 7.082903 27 H 1.773299 3.086972 3.913597 4.208749 6.246850 28 H 3.856157 5.166434 6.858691 5.174886 4.402886 29 H 4.109414 4.235821 3.884618 3.082778 4.019052 30 H 4.861125 5.284637 5.638732 3.789853 2.271222 21 22 23 24 25 21 H 0.000000 22 H 2.545575 0.000000 23 H 2.861300 2.384657 0.000000 24 H 4.375789 6.505739 5.723262 0.000000 25 H 5.623402 7.453276 5.880568 2.501167 0.000000 26 H 5.592642 7.137394 5.126849 4.346027 2.482151 27 H 5.548249 6.483530 4.402517 4.425410 2.790458 28 H 3.830686 2.673181 1.770282 6.188115 6.436203 29 H 4.767627 6.067893 4.962391 2.451534 2.744045 30 H 3.907278 4.444175 4.150255 3.867675 4.942935 26 27 28 29 30 26 H 0.000000 27 H 2.460680 0.000000 28 H 6.130299 4.698765 0.000000 29 H 4.397289 3.090787 4.822503 0.000000 30 H 6.034233 4.555738 3.467616 2.404741 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7193081 0.7176906 0.6080699 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1740259943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000053 -0.000022 -0.000124 Rot= 1.000000 0.000013 0.000034 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.900865644752E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.68D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.40D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006607 -0.000043967 0.000132808 2 6 0.000135703 0.000028826 -0.000099042 3 6 0.000366622 -0.000017663 -0.000762173 4 6 0.000179664 -0.000002096 -0.000296689 5 6 -0.000162490 0.000411835 0.000147951 6 6 -0.000221279 0.000175754 0.000477667 7 1 0.000012558 -0.000035853 0.000002389 8 1 -0.000031816 0.000042870 0.000036089 9 1 -0.000033516 0.000050185 0.000052202 10 6 0.000135385 0.000098066 0.000322933 11 6 0.000247449 0.000175061 0.000683367 12 6 -0.000061462 -0.000332577 0.000245927 13 6 -0.000297636 -0.000259724 -0.000466775 14 6 -0.000286175 -0.000298704 -0.000328750 15 6 -0.000017096 0.000105241 0.000018115 16 1 0.000037060 -0.000018376 0.000107898 17 1 -0.000022702 -0.000075744 0.000027611 18 1 -0.000048746 -0.000044901 -0.000080502 19 1 -0.000044142 -0.000055036 -0.000016376 20 1 -0.000027559 -0.000007265 0.000072450 21 1 -0.000013389 0.000069079 -0.000017509 22 1 0.000017099 0.000009282 -0.000043957 23 1 0.000059757 0.000029074 -0.000125945 24 1 -0.000026302 -0.000015869 -0.000060955 25 1 0.000004618 0.000022984 -0.000055871 26 1 0.000000147 -0.000020580 0.000021487 27 1 0.000037726 0.000071209 0.000065923 28 1 0.000034755 -0.000077835 -0.000075201 29 1 0.000007402 0.000040921 -0.000010861 30 1 0.000011756 -0.000024198 0.000025791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762173 RMS 0.000184387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.016580653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 13.02014 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847471 -0.801352 -0.877466 2 6 0 0.587000 0.703186 -0.692276 3 6 0 1.633634 1.690032 -0.379059 4 6 0 2.860188 0.946990 0.197863 5 6 0 2.453797 -0.288947 1.020581 6 6 0 1.793219 -1.387674 0.164199 7 1 0 3.522972 0.633892 -0.630974 8 1 0 3.341637 -0.704137 1.531179 9 1 0 1.261007 -2.100187 0.821428 10 6 0 -0.750496 0.575562 -0.680007 11 6 0 -1.984565 1.324407 -0.395731 12 6 0 -2.651715 0.668227 0.835333 13 6 0 -2.727917 -0.866573 0.726211 14 6 0 -1.352700 -1.528064 0.501036 15 6 0 -0.720952 -0.959423 -0.766657 16 1 0 -1.787254 2.395690 -0.203165 17 1 0 -2.078504 0.942502 1.742027 18 1 0 -3.184249 -1.274989 1.646998 19 1 0 -0.699676 -1.334929 1.374574 20 1 0 2.578073 -1.979356 -0.344675 21 1 0 1.751734 0.022011 1.818952 22 1 0 3.450694 1.637216 0.826181 23 1 0 1.253361 2.431518 0.353175 24 1 0 -1.461927 -2.623942 0.429194 25 1 0 -3.406234 -1.141871 -0.104000 26 1 0 -3.667325 1.081627 0.969998 27 1 0 -2.668225 1.284985 -1.268437 28 1 0 1.923941 2.270306 -1.277243 29 1 0 -1.172146 -1.394141 -1.671056 30 1 0 1.197345 -1.055519 -1.894706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538108 0.000000 3 C 2.659597 1.472214 0.000000 4 C 2.874728 2.453400 1.545764 0.000000 5 C 2.538784 2.720871 2.558909 1.539336 0.000000 6 C 1.524230 2.561290 3.129356 2.567140 1.541737 7 H 3.046143 2.937430 2.179104 1.106474 2.173108 8 H 3.468701 3.809506 3.506898 2.176177 1.105149 9 H 2.178124 3.256452 3.993217 3.497355 2.177843 10 C 2.118580 1.343627 2.648903 3.734388 3.729191 11 C 3.573703 2.662105 3.636664 4.895552 4.930305 12 C 4.163850 3.581073 4.569798 5.555641 5.197764 13 C 3.919112 3.932547 5.175034 5.898735 5.222113 14 C 2.696133 3.188245 4.477600 4.895531 4.036677 15 C 1.580258 2.116728 3.565658 4.170044 3.704428 16 H 4.197326 2.956498 3.497337 4.884493 5.166367 17 H 4.296988 3.617736 4.340251 5.174470 4.751705 18 H 4.780379 4.858775 6.009015 6.600939 5.757798 19 H 2.783892 3.175109 4.203565 4.389127 3.341225 20 H 2.160218 3.358754 3.789137 2.989554 2.176430 21 H 2.960792 2.850767 2.761793 2.170757 1.107693 22 H 3.952948 3.373258 2.181078 1.104488 2.177544 23 H 3.482911 2.127001 1.109313 2.193134 3.047524 24 H 3.219086 4.065167 5.370861 5.611216 4.597264 25 H 4.336843 4.438042 5.787538 6.612299 6.027613 26 H 5.228969 4.583192 5.503660 6.574400 6.272891 27 H 4.106797 3.356626 4.411467 5.729539 5.826832 28 H 3.279282 2.141369 1.108030 2.191726 3.480016 29 H 2.249453 2.907127 4.365064 5.023293 4.649067 30 H 1.105346 2.216168 3.166320 3.339750 3.265761 6 7 8 9 10 6 C 0.000000 7 H 2.776882 0.000000 8 H 2.175651 2.549139 0.000000 9 H 1.105836 3.834206 2.604174 0.000000 10 C 3.322268 4.274148 4.824161 3.668798 0.000000 11 C 4.684075 5.555639 6.016345 4.872685 1.471227 12 C 4.943135 6.346495 6.187719 4.793089 2.432997 13 C 4.585638 6.570157 6.124855 4.176409 2.822657 14 C 3.167013 5.452310 4.876151 2.694706 2.486515 15 C 2.714948 4.535190 4.674382 2.784154 1.537712 16 H 5.221933 5.611190 6.238783 5.527621 2.148281 17 H 4.786387 6.091216 5.668669 4.610617 2.786485 18 H 5.194861 7.336198 6.551830 4.595957 3.842219 19 H 2.771699 5.072400 4.093243 2.176206 2.806040 20 H 1.106813 2.793540 2.393332 1.763252 4.209445 21 H 2.174199 3.084448 1.771411 2.395744 3.579437 22 H 3.512179 1.770645 2.447621 4.331619 4.587560 23 H 3.861785 3.057964 3.947268 4.555838 2.920185 24 H 3.492071 6.048691 5.289069 2.800454 3.460244 25 H 5.212164 7.172512 6.956952 4.853651 3.214701 26 H 6.046842 7.379969 7.254614 5.868089 3.389175 27 H 5.394445 6.257891 6.921915 5.591582 2.127725 28 H 3.933911 2.377481 4.329481 4.893373 3.222027 29 H 3.487347 5.219083 5.577155 3.554042 2.244927 30 H 2.168981 3.140010 4.056863 2.910801 2.816026 11 12 13 14 15 11 C 0.000000 12 C 1.546344 0.000000 13 C 2.571326 1.540560 0.000000 14 C 3.056147 2.573498 1.542562 0.000000 15 C 2.636320 2.990562 2.503036 1.526271 0.000000 16 H 1.106193 2.193149 3.520078 4.010061 3.565292 17 H 2.173635 1.107201 2.174022 2.858417 3.428376 18 H 3.516937 2.172207 1.105844 2.175281 3.463112 19 H 3.443398 2.848486 2.180250 1.107614 2.174012 20 H 5.633394 5.979364 5.526175 4.045969 3.478778 21 H 4.534423 4.558012 4.695843 3.711758 3.709820 22 H 5.579692 6.178869 6.667397 5.761711 5.165491 23 H 3.502959 4.311762 5.183351 4.742542 4.080492 24 H 4.067322 3.524049 2.186160 1.103648 2.179387 25 H 2.861604 2.174419 1.106867 2.175366 2.771848 26 H 2.180788 1.104761 2.176558 3.519645 3.982834 27 H 1.109306 2.192376 2.934517 3.574198 3.013474 28 H 4.116820 5.288314 5.957652 5.322243 4.205627 29 H 3.110785 3.567138 2.906139 2.183694 1.100225 30 H 4.246825 5.023910 4.723620 3.530667 2.227463 16 17 18 19 20 16 H 0.000000 17 H 2.445477 0.000000 18 H 4.341496 2.479712 0.000000 19 H 4.193997 2.687541 2.500182 0.000000 20 H 6.182001 5.880075 6.137365 3.756959 0.000000 21 H 4.716752 3.940044 5.106438 2.836930 3.060978 22 H 5.391747 5.647427 7.292266 5.134195 3.900251 23 H 3.091300 3.904792 5.924910 4.363913 4.658075 24 H 5.069756 3.850093 2.503819 1.770967 4.163648 25 H 3.891693 3.084687 1.770026 3.090130 6.047415 26 H 2.576381 1.771930 2.499066 3.848423 7.078345 27 H 1.773296 3.086740 3.914015 4.210064 6.247632 28 H 3.865531 5.186388 6.871238 5.187795 4.399681 29 H 4.110461 4.234445 3.882299 3.082628 4.020685 30 H 4.866209 5.286691 5.638280 3.790112 2.272109 21 22 23 24 25 21 H 0.000000 22 H 2.545770 0.000000 23 H 2.864019 2.383888 0.000000 24 H 4.388635 6.515283 5.739011 0.000000 25 H 5.626456 7.456944 5.889817 2.502230 0.000000 26 H 5.586565 7.141117 5.139632 4.345974 2.483060 27 H 5.537429 6.477087 4.395793 4.429088 2.791094 28 H 3.830263 2.675102 1.770291 6.191098 6.436630 29 H 4.768094 6.065968 4.961478 2.451007 2.740521 30 H 3.906363 4.442029 4.149160 3.864220 4.940346 26 27 28 29 30 26 H 0.000000 27 H 2.459704 0.000000 28 H 6.142092 4.696692 0.000000 29 H 4.396648 3.094846 4.813420 0.000000 30 H 6.036467 4.562105 3.459813 2.403991 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205700 0.7172411 0.6076365 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1492276180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000052 -0.000019 -0.000121 Rot= 1.000000 0.000011 0.000033 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.890683619917E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.41D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007393 -0.000042615 0.000127593 2 6 0.000120106 0.000023202 -0.000086258 3 6 0.000319792 -0.000019501 -0.000679491 4 6 0.000161626 0.000001595 -0.000276950 5 6 -0.000131603 0.000378583 0.000127951 6 6 -0.000203985 0.000163509 0.000445124 7 1 0.000009818 -0.000031628 0.000001360 8 1 -0.000026498 0.000039584 0.000030558 9 1 -0.000030699 0.000048671 0.000048082 10 6 0.000121157 0.000083967 0.000288629 11 6 0.000226673 0.000155500 0.000619781 12 6 -0.000044138 -0.000299049 0.000225632 13 6 -0.000271646 -0.000225038 -0.000427630 14 6 -0.000268309 -0.000276271 -0.000310809 15 6 -0.000016106 0.000090599 0.000013191 16 1 0.000033809 -0.000019254 0.000097069 17 1 -0.000019314 -0.000069653 0.000023043 18 1 -0.000043730 -0.000038721 -0.000074946 19 1 -0.000041325 -0.000052102 -0.000017045 20 1 -0.000027274 -0.000006650 0.000068208 21 1 -0.000008886 0.000062665 -0.000015824 22 1 0.000015851 0.000008354 -0.000041503 23 1 0.000053212 0.000023222 -0.000113055 24 1 -0.000025427 -0.000013407 -0.000057227 25 1 0.000004926 0.000023260 -0.000049081 26 1 0.000001838 -0.000017981 0.000021037 27 1 0.000035051 0.000064272 0.000062200 28 1 0.000028824 -0.000070117 -0.000064874 29 1 0.000007736 0.000037135 -0.000009599 30 1 0.000011126 -0.000022128 0.000024835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679491 RMS 0.000167237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.017931943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.19853 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847544 -0.801952 -0.875608 2 6 0 0.588676 0.703290 -0.693542 3 6 0 1.638279 1.689633 -0.388760 4 6 0 2.862577 0.947089 0.193778 5 6 0 2.452026 -0.283507 1.022447 6 6 0 1.790233 -1.385262 0.170747 7 1 0 3.525816 0.628049 -0.632401 8 1 0 3.337980 -0.698021 1.536800 9 1 0 1.255031 -2.092719 0.831038 10 6 0 -0.748821 0.576696 -0.675867 11 6 0 -1.981193 1.326612 -0.386785 12 6 0 -2.652351 0.663995 0.838687 13 6 0 -2.731763 -0.869883 0.719975 14 6 0 -1.356687 -1.532113 0.496484 15 6 0 -0.721127 -0.958098 -0.766576 16 1 0 -1.780750 2.395858 -0.186017 17 1 0 -2.080521 0.931281 1.748342 18 1 0 -3.192773 -1.282985 1.636304 19 1 0 -0.706104 -1.343831 1.372886 20 1 0 2.574377 -1.981662 -0.333590 21 1 0 1.749290 0.033357 1.817921 22 1 0 3.453729 1.639331 0.819230 23 1 0 1.260954 2.438701 0.337127 24 1 0 -1.466866 -2.627537 0.419181 25 1 0 -3.407137 -1.138743 -0.114734 26 1 0 -3.667317 1.078873 0.973754 27 1 0 -2.664014 1.295919 -1.260516 28 1 0 1.930128 2.260999 -1.292164 29 1 0 -1.171222 -1.388253 -1.673942 30 1 0 1.199521 -1.059484 -1.891114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538153 0.000000 3 C 2.658999 1.472220 0.000000 4 C 2.874558 2.453039 1.545842 0.000000 5 C 2.538850 2.718540 2.558704 1.539353 0.000000 6 C 1.524393 2.559841 3.129076 2.567161 1.541826 7 H 3.045848 2.938740 2.179247 1.106456 2.173127 8 H 3.468830 3.807462 3.506801 2.176259 1.105122 9 H 2.178249 3.253620 3.992615 3.497247 2.177771 10 C 2.118713 1.343590 2.649397 3.733050 3.724196 11 C 3.573722 2.662115 3.637632 4.893179 4.922586 12 C 4.163782 3.585182 4.579090 5.559719 5.194824 13 C 3.919432 3.936778 5.184369 5.905498 5.225610 14 C 2.697111 3.193372 4.486994 4.903086 4.042518 15 C 1.580190 2.116867 3.566514 4.170725 3.704670 16 H 4.196362 2.955765 3.497087 4.878899 5.153229 17 H 4.296833 3.624830 4.355660 5.181808 4.748328 18 H 4.781763 4.865473 6.022989 6.612213 5.765373 19 H 2.786249 3.183910 4.219174 4.401601 3.349758 20 H 2.160428 3.358800 3.789159 2.989775 2.176588 21 H 2.960741 2.846626 2.761342 2.170749 1.107709 22 H 3.952789 3.372415 2.181199 1.104468 2.177616 23 H 3.484747 2.127414 1.109229 2.193320 3.049382 24 H 3.219587 4.069130 5.378908 5.618971 4.606097 25 H 4.335282 4.437862 5.790597 6.614770 6.029461 26 H 5.228921 4.586329 5.511698 6.577631 6.269354 27 H 4.108559 3.354498 4.407345 5.725369 5.820684 28 H 3.275236 2.141098 1.108050 2.191767 3.479125 29 H 2.248667 2.903958 4.361005 5.021327 4.649613 30 H 1.105198 2.216908 3.163419 3.337493 3.264926 6 7 8 9 10 6 C 0.000000 7 H 2.776819 0.000000 8 H 2.175758 2.549348 0.000000 9 H 1.105857 3.834150 2.604220 0.000000 10 C 3.318558 4.275166 4.818997 3.662234 0.000000 11 C 4.678543 5.556570 6.007738 4.862928 1.471287 12 C 4.937829 6.350995 6.182760 4.781962 2.434117 13 C 4.584290 6.574954 6.126869 4.171593 2.823655 14 C 3.167140 5.457061 4.880355 2.692077 2.488168 15 C 2.714401 4.535459 4.674348 2.782972 1.537722 16 H 5.213067 5.611065 6.224273 5.513410 2.148065 17 H 4.778903 6.098434 5.662113 4.594772 2.788539 18 H 5.195061 7.344284 6.557653 4.592067 3.844145 19 H 2.771020 5.081204 4.098604 2.168059 2.808494 20 H 1.106766 2.793764 2.393571 1.763340 4.207848 21 H 2.174244 3.084441 1.771406 2.395502 3.571379 22 H 3.512252 1.770627 2.447758 4.331583 4.585404 23 H 3.864002 3.057457 3.948706 4.558262 2.921029 24 H 3.494805 6.052400 5.297042 2.804350 3.461478 25 H 5.211038 7.173239 6.958333 4.851841 3.213136 26 H 6.041658 7.384046 7.249038 5.857377 3.389845 27 H 5.392361 6.257361 6.915540 5.587162 2.127689 28 H 3.931272 2.376559 4.329074 4.890665 3.223890 29 H 3.488997 5.216555 5.578367 3.557794 2.244014 30 H 2.169411 3.137479 4.056384 2.912176 2.819565 11 12 13 14 15 11 C 0.000000 12 C 1.546382 0.000000 13 C 2.571549 1.540513 0.000000 14 C 3.056547 2.572691 1.542508 0.000000 15 C 2.636648 2.989596 2.502054 1.526024 0.000000 16 H 1.106242 2.192956 3.519987 4.009313 3.564950 17 H 2.173689 1.107205 2.173902 2.856465 3.426736 18 H 3.517217 2.172321 1.105822 2.175423 3.462429 19 H 3.442900 2.846860 2.180417 1.107605 2.174009 20 H 5.630340 5.974313 5.522787 4.042818 3.477859 21 H 4.522139 4.553136 4.701188 3.720751 3.710198 22 H 5.575898 6.183516 6.675801 5.770817 5.166318 23 H 3.503185 4.326095 5.199528 4.758655 4.084734 24 H 4.068097 3.523570 2.186273 1.103662 2.179260 25 H 2.860997 2.174529 1.106867 2.175470 2.769870 26 H 2.180700 1.104772 2.176537 3.519096 3.982215 27 H 1.109320 2.192286 2.935581 3.576858 3.016518 28 H 4.122041 5.300006 5.965262 5.328237 4.203330 29 H 3.111803 3.566339 2.904279 2.183081 1.100423 30 H 4.251283 5.025845 4.723212 3.529618 2.227948 16 17 18 19 20 16 H 0.000000 17 H 2.444708 0.000000 18 H 4.341492 2.480450 0.000000 19 H 4.191696 2.684422 2.501322 0.000000 20 H 6.176697 5.872627 6.134219 3.752391 0.000000 21 H 4.696633 3.934280 5.117590 2.850204 3.061056 22 H 5.383551 5.656192 7.306403 5.148786 3.900492 23 H 3.086661 3.928014 5.947645 4.387443 4.659887 24 H 5.069446 3.848172 2.503589 1.770936 4.161186 25 H 3.891480 3.084795 1.769998 3.090413 6.044577 26 H 2.576558 1.771917 2.498507 3.846762 7.073525 27 H 1.773292 3.086527 3.914320 4.211472 6.248397 28 H 3.874579 5.205587 6.883303 5.200674 4.397055 29 H 4.111561 4.233095 3.880139 3.082445 4.022212 30 H 4.871217 5.288427 5.637807 3.790245 2.272998 21 22 23 24 25 21 H 0.000000 22 H 2.545908 0.000000 23 H 2.866514 2.383208 0.000000 24 H 4.402328 6.525217 5.754520 0.000000 25 H 5.630072 7.460661 5.898589 2.503243 0.000000 26 H 5.580802 7.144738 5.151920 4.345919 2.484013 27 H 5.527032 6.470707 4.389052 4.432613 2.791528 28 H 3.829845 2.676904 1.770300 6.194034 6.436690 29 H 4.769011 6.064020 4.960388 2.450387 2.737280 30 H 3.905571 4.439709 4.148027 3.860813 4.937925 26 27 28 29 30 26 H 0.000000 27 H 2.458798 0.000000 28 H 6.153307 4.694520 0.000000 29 H 4.396304 3.099053 4.804286 0.000000 30 H 6.038721 4.568641 3.452265 2.403263 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7218587 0.7167825 0.6072089 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1245336129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000050 -0.000017 -0.000118 Rot= 1.000000 0.000010 0.000031 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.881490648891E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.42D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008071 -0.000040270 0.000121949 2 6 0.000105128 0.000018872 -0.000073413 3 6 0.000275681 -0.000020205 -0.000598485 4 6 0.000144954 0.000003286 -0.000257700 5 6 -0.000102699 0.000344464 0.000108921 6 6 -0.000187545 0.000150756 0.000412337 7 1 0.000007170 -0.000027798 0.000000307 8 1 -0.000021493 0.000036117 0.000025357 9 1 -0.000027885 0.000047188 0.000043728 10 6 0.000107011 0.000071364 0.000255214 11 6 0.000204750 0.000136222 0.000555878 12 6 -0.000029312 -0.000266953 0.000204750 13 6 -0.000245403 -0.000192724 -0.000387765 14 6 -0.000248652 -0.000253016 -0.000291518 15 6 -0.000015015 0.000077273 0.000008602 16 1 0.000030338 -0.000019887 0.000086270 17 1 -0.000016306 -0.000063501 0.000018584 18 1 -0.000038685 -0.000032817 -0.000069183 19 1 -0.000038395 -0.000048866 -0.000017643 20 1 -0.000027147 -0.000005929 0.000064035 21 1 -0.000004690 0.000056348 -0.000014253 22 1 0.000014798 0.000007158 -0.000039144 23 1 0.000046940 0.000017918 -0.000100203 24 1 -0.000024183 -0.000010864 -0.000053279 25 1 0.000005251 0.000023100 -0.000042318 26 1 0.000003237 -0.000015694 0.000020320 27 1 0.000032293 0.000057261 0.000058181 28 1 0.000023327 -0.000062333 -0.000055080 29 1 0.000007988 0.000033467 -0.000008285 30 1 0.000010472 -0.000019936 0.000023833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598485 RMS 0.000150340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.019540573 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.37691 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847634 -0.802569 -0.873636 2 6 0 0.590299 0.703355 -0.694736 3 6 0 1.642744 1.689200 -0.398242 4 6 0 2.864970 0.947220 0.189528 5 6 0 2.450528 -0.278003 1.024228 6 6 0 1.787167 -1.382784 0.177507 7 1 0 3.528406 0.622273 -0.634163 8 1 0 3.334772 -0.691832 1.542010 9 1 0 1.248812 -2.084835 0.841042 10 6 0 -0.747176 0.577760 -0.671801 11 6 0 -1.977811 1.328758 -0.377871 12 6 0 -2.652828 0.659809 0.842075 13 6 0 -2.735618 -0.873063 0.713686 14 6 0 -1.360803 -1.536238 0.491738 15 6 0 -0.721302 -0.956829 -0.766567 16 1 0 -1.774206 2.395901 -0.168996 17 1 0 -2.082191 0.919982 1.754543 18 1 0 -3.201282 -1.290804 1.625520 19 1 0 -0.712630 -1.353088 1.370999 20 1 0 2.570396 -1.984218 -0.322143 21 1 0 1.747438 0.044769 1.817031 22 1 0 3.456949 1.641468 0.811934 23 1 0 1.268353 2.445498 0.321516 24 1 0 -1.472124 -2.631152 0.408807 25 1 0 -3.408115 -1.135321 -0.125434 26 1 0 -3.667070 1.076273 0.977770 27 1 0 -2.659859 1.306760 -1.252480 28 1 0 1.935889 2.251941 -1.306649 29 1 0 -1.170158 -1.382405 -1.676941 30 1 0 1.201832 -1.063474 -1.887346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538192 0.000000 3 C 2.658404 1.472223 0.000000 4 C 2.874321 2.452656 1.545911 0.000000 5 C 2.538962 2.716313 2.558480 1.539370 0.000000 6 C 1.524557 2.558374 3.128806 2.567240 1.541922 7 H 3.045334 2.939850 2.179383 1.106438 2.173150 8 H 3.468928 3.805485 3.506686 2.176330 1.105097 9 H 2.178364 3.250578 3.991784 3.497112 2.177686 10 C 2.118836 1.343555 2.649877 3.731753 3.719429 11 C 3.573720 2.662089 3.638509 4.890811 4.915053 12 C 4.163586 3.589088 4.588024 5.563678 5.192004 13 C 3.919726 3.940871 5.193421 5.912254 5.229401 14 C 2.698094 3.198484 4.496311 4.910810 4.048821 15 C 1.580133 2.116995 3.567330 4.171434 3.705166 16 H 4.195328 2.954996 3.496788 4.873312 5.140226 17 H 4.296321 3.631542 4.370505 5.188874 4.744899 18 H 4.783082 4.871996 6.036607 6.623461 5.773237 19 H 2.788527 3.192780 4.234798 4.414353 3.358813 20 H 2.160636 3.358967 3.789502 2.990303 2.176753 21 H 2.960966 2.842830 2.760896 2.170729 1.107725 22 H 3.952592 3.371616 2.181317 1.104449 2.177687 23 H 3.486450 2.127813 1.109148 2.193500 3.051033 24 H 3.220194 4.073123 5.386944 5.627007 4.615544 25 H 4.333813 4.437584 5.793403 6.617233 6.031618 26 H 5.228795 4.589285 5.519349 6.580693 6.265878 27 H 4.110389 3.352418 4.403224 5.721223 5.814717 28 H 3.271365 2.140834 1.108069 2.191810 3.478284 29 H 2.247886 2.900746 4.356862 5.019274 4.650310 30 H 1.105050 2.217651 3.160545 3.335015 3.263965 6 7 8 9 10 6 C 0.000000 7 H 2.776864 0.000000 8 H 2.175859 2.549528 0.000000 9 H 1.105884 3.834215 2.604427 0.000000 10 C 3.314808 4.275979 4.814055 3.655417 0.000000 11 C 4.672897 5.557268 5.999355 4.852779 1.471345 12 C 4.932281 6.355182 6.178041 4.770311 2.435172 13 C 4.582890 6.579568 6.129323 4.166568 2.824599 14 C 3.167335 5.461793 4.885133 2.689436 2.489849 15 C 2.713877 4.535538 4.674557 2.781753 1.537730 16 H 5.204028 5.610689 6.209935 5.498710 2.147846 17 H 4.770923 6.105190 5.655670 4.578099 2.790434 18 H 5.195173 7.352192 6.563973 4.587944 3.846017 19 H 2.770251 5.090099 4.104628 2.159529 2.811120 20 H 1.106716 2.794447 2.393658 1.763436 4.206219 21 H 2.174287 3.084431 1.771398 2.395077 3.563911 22 H 3.512373 1.770611 2.447902 4.331518 4.583405 23 H 3.865960 3.057011 3.950004 4.560066 2.921897 24 H 3.497842 6.056224 5.305785 2.808697 3.462712 25 H 5.209988 7.173790 6.960143 4.850013 3.211505 26 H 6.036231 7.387781 7.243642 5.846126 3.390484 27 H 5.390227 6.256634 6.909352 5.582424 2.127672 28 H 3.928875 2.375745 4.328687 4.887973 3.225640 29 H 3.490666 5.213696 5.579689 3.561610 2.243094 30 H 2.169837 3.134510 4.055617 2.913672 2.823089 11 12 13 14 15 11 C 0.000000 12 C 1.546418 0.000000 13 C 2.571728 1.540466 0.000000 14 C 3.056979 2.571903 1.542458 0.000000 15 C 2.637007 2.988652 2.501126 1.525781 0.000000 16 H 1.106290 2.192773 3.519882 4.008640 3.564617 17 H 2.173748 1.107210 2.173790 2.854487 3.424972 18 H 3.517465 2.172436 1.105799 2.175560 3.461780 19 H 3.442605 2.845326 2.180588 1.107598 2.174002 20 H 5.627176 5.968949 5.519184 4.039483 3.476826 21 H 4.510399 4.548752 4.707183 3.730569 3.711179 22 H 5.572255 6.188209 6.684339 5.780231 5.167261 23 H 3.503402 4.339968 5.215211 4.774480 4.088824 24 H 4.068841 3.523096 2.186377 1.103678 2.179127 25 H 2.860277 2.174632 1.106867 2.175574 2.768010 26 H 2.180621 1.104781 2.176523 3.518566 3.981678 27 H 1.109331 2.192203 2.936524 3.579452 3.019594 28 H 4.126977 5.311141 5.972469 5.334105 4.201019 29 H 3.112923 3.565724 2.902617 2.182470 1.100622 30 H 4.255752 5.027708 4.722831 3.528547 2.228444 16 17 18 19 20 16 H 0.000000 17 H 2.444011 0.000000 18 H 4.341500 2.481247 0.000000 19 H 4.189683 2.681352 2.502409 0.000000 20 H 6.171262 5.864603 6.130782 3.747441 0.000000 21 H 4.676976 3.928862 5.129352 2.864416 3.061064 22 H 5.375535 5.664902 7.320667 5.163846 3.900988 23 H 3.082244 3.950558 5.969758 4.410778 4.661760 24 H 5.069159 3.846263 2.503380 1.770902 4.158699 25 H 3.891155 3.084908 1.769970 3.090692 6.041682 26 H 2.576708 1.771904 2.497917 3.845144 7.068406 27 H 1.773288 3.086338 3.914506 4.212972 6.249131 28 H 3.883270 5.223981 6.894866 5.213510 4.395099 29 H 4.112708 4.231769 3.878157 3.082228 4.023606 30 H 4.876147 5.289826 5.637315 3.790231 2.273895 21 22 23 24 25 21 H 0.000000 22 H 2.545996 0.000000 23 H 2.868726 2.382630 0.000000 24 H 4.416924 6.535560 5.769766 0.000000 25 H 5.634315 7.464470 5.906893 2.504194 0.000000 26 H 5.575415 7.148328 5.163705 4.345860 2.485007 27 H 5.517136 6.464455 4.382356 4.435959 2.791751 28 H 3.829426 2.678562 1.770308 6.196930 6.436396 29 H 4.770433 6.062048 4.959134 2.449672 2.734351 30 H 3.904907 4.437158 4.146852 3.857456 4.935698 26 27 28 29 30 26 H 0.000000 27 H 2.457969 0.000000 28 H 6.163921 4.692250 0.000000 29 H 4.396266 3.103382 4.795114 0.000000 30 H 6.040994 4.575339 3.445000 2.402567 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7231810 0.7163136 0.6067858 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0999463029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000048 -0.000015 -0.000116 Rot= 1.000000 0.000008 0.000029 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873271081650E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.43D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008632 -0.000037098 0.000115885 2 6 0.000090814 0.000015664 -0.000060557 3 6 0.000234258 -0.000019895 -0.000519396 4 6 0.000129558 0.000003237 -0.000238737 5 6 -0.000075698 0.000309550 0.000090747 6 6 -0.000171626 0.000137491 0.000379124 7 1 0.000004633 -0.000024308 -0.000000723 8 1 -0.000016791 0.000032489 0.000020476 9 1 -0.000024990 0.000045748 0.000039089 10 6 0.000093000 0.000060130 0.000222842 11 6 0.000181881 0.000117388 0.000491953 12 6 -0.000017049 -0.000236219 0.000183286 13 6 -0.000219162 -0.000162746 -0.000347462 14 6 -0.000227450 -0.000229022 -0.000270753 15 6 -0.000013850 0.000065154 0.000004528 16 1 0.000026694 -0.000020255 0.000075558 17 1 -0.000013692 -0.000057303 0.000014257 18 1 -0.000033664 -0.000027206 -0.000063258 19 1 -0.000035382 -0.000045331 -0.000018148 20 1 -0.000027172 -0.000005036 0.000059918 21 1 -0.000000789 0.000050112 -0.000012818 22 1 0.000013880 0.000005714 -0.000036849 23 1 0.000040953 0.000013182 -0.000087444 24 1 -0.000022592 -0.000008247 -0.000049096 25 1 0.000005589 0.000022526 -0.000035636 26 1 0.000004345 -0.000013696 0.000019330 27 1 0.000029470 0.000050236 0.000053871 28 1 0.000018267 -0.000054522 -0.000045866 29 1 0.000008158 0.000029911 -0.000006906 30 1 0.000009775 -0.000017650 0.000022786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519396 RMS 0.000133716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.021505043 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.55529 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847741 -0.803191 -0.871532 2 6 0 0.591863 0.703393 -0.695837 3 6 0 1.647024 1.688744 -0.407464 4 6 0 2.867385 0.947363 0.185074 5 6 0 2.449343 -0.272445 1.025915 6 6 0 1.784000 -1.380234 0.184508 7 1 0 3.530699 0.616522 -0.636344 8 1 0 3.332075 -0.685598 1.546757 9 1 0 1.242298 -2.076472 0.851490 10 6 0 -0.745570 0.578761 -0.667815 11 6 0 -1.974440 1.330834 -0.369015 12 6 0 -2.653151 0.655666 0.845485 13 6 0 -2.739476 -0.876116 0.707351 14 6 0 -1.365046 -1.540438 0.486787 15 6 0 -0.721475 -0.955609 -0.766636 16 1 0 -1.767667 2.395821 -0.152152 17 1 0 -2.083513 0.908619 1.760608 18 1 0 -3.209758 -1.298438 1.614667 19 1 0 -0.719248 -1.362703 1.368898 20 1 0 2.566071 -1.987078 -0.310282 21 1 0 1.746262 0.056255 1.816309 22 1 0 3.460428 1.643588 0.804216 23 1 0 1.275563 2.451884 0.306445 24 1 0 -1.477696 -2.634779 0.398053 25 1 0 -3.409178 -1.131621 -0.136078 26 1 0 -3.666593 1.073813 0.982042 27 1 0 -2.655784 1.317458 -1.244357 28 1 0 1.941188 2.243204 -1.320643 29 1 0 -1.168942 -1.376597 -1.680061 30 1 0 1.204298 -1.067467 -1.883379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538225 0.000000 3 C 2.657809 1.472223 0.000000 4 C 2.873989 2.452249 1.545972 0.000000 5 C 2.539119 2.714207 2.558233 1.539385 0.000000 6 C 1.524723 2.556893 3.128549 2.567378 1.542025 7 H 3.044529 2.940721 2.179513 1.106421 2.173177 8 H 3.468987 3.803589 3.506548 2.176392 1.105074 9 H 2.178469 3.247297 3.990692 3.496941 2.177589 10 C 2.118946 1.343519 2.650349 3.730513 3.714934 11 C 3.573694 2.662030 3.639310 4.888490 4.907768 12 C 4.163251 3.592780 4.596589 5.567544 5.189353 13 C 3.919989 3.944820 5.202182 5.919015 5.233521 14 C 2.699072 3.203572 4.505537 4.918705 4.055617 15 C 1.580087 2.117111 3.568108 4.172166 3.705946 16 H 4.194228 2.954199 3.496464 4.867799 5.127442 17 H 4.295428 3.637839 4.384750 5.195690 4.741462 18 H 4.784324 4.878327 6.049843 6.634683 5.781411 19 H 2.790705 3.201702 4.250416 4.427390 3.368422 20 H 2.160844 3.359283 3.790219 2.991172 2.176927 21 H 2.961499 2.839419 2.760441 2.170695 1.107740 22 H 3.952340 3.370874 2.181432 1.104431 2.177758 23 H 3.488005 2.128201 1.109069 2.193675 3.052436 24 H 3.220904 4.077139 5.394959 5.635320 4.625631 25 H 4.332450 4.437222 5.795971 6.619709 6.034126 26 H 5.228584 4.592052 5.526607 6.583617 6.262508 27 H 4.112279 3.350398 4.399136 5.717136 5.808980 28 H 3.267697 2.140579 1.108086 2.191855 3.477506 29 H 2.247115 2.897498 4.352641 5.017116 4.651176 30 H 1.104902 2.218395 3.157693 3.332251 3.262850 6 7 8 9 10 6 C 0.000000 7 H 2.777011 0.000000 8 H 2.175955 2.549686 0.000000 9 H 1.105918 3.834403 2.604822 0.000000 10 C 3.311018 4.276551 4.809379 3.648310 0.000000 11 C 4.667135 5.557721 5.991268 4.842187 1.471400 12 C 4.926469 6.359037 6.173630 4.758060 2.436156 13 C 4.581412 6.583964 6.132262 4.161268 2.825493 14 C 3.167575 5.466463 4.890526 2.686743 2.491558 15 C 2.713372 4.535367 4.675037 2.780480 1.537738 16 H 5.194832 5.610083 6.195871 5.483484 2.147626 17 H 4.762415 6.111470 5.649412 4.560513 2.792156 18 H 5.195158 7.359883 6.570827 4.583512 3.847833 19 H 2.769358 5.099057 4.111366 2.150544 2.813925 20 H 1.106666 2.795632 2.393576 1.763542 4.204559 21 H 2.174327 3.084416 1.771386 2.394448 3.557120 22 H 3.512542 1.770598 2.448051 4.331419 4.581610 23 H 3.867623 3.056639 3.951128 4.561161 2.922799 24 H 3.501164 6.060112 5.315329 2.813482 3.463946 25 H 5.209000 7.174131 6.962425 4.848119 3.209822 26 H 6.030537 7.391164 7.238493 5.834257 3.391089 27 H 5.388032 6.255683 6.903406 5.577310 2.127674 28 H 3.926766 2.375059 4.328329 4.885306 3.227262 29 H 3.492349 5.210422 5.581129 3.565481 2.242167 30 H 2.170261 3.130983 4.054516 2.915312 2.826596 11 12 13 14 15 11 C 0.000000 12 C 1.546451 0.000000 13 C 2.571862 1.540419 0.000000 14 C 3.057444 2.571138 1.542410 0.000000 15 C 2.637393 2.987727 2.500257 1.525542 0.000000 16 H 1.106337 2.192601 3.519763 4.008052 3.564294 17 H 2.173812 1.107214 2.173687 2.852489 3.423076 18 H 3.517681 2.172551 1.105777 2.175693 3.461168 19 H 3.442527 2.843898 2.180764 1.107594 2.173990 20 H 5.623898 5.963235 5.515309 4.035900 3.475650 21 H 4.499312 4.544956 4.713910 3.741296 3.712842 22 H 5.568849 6.193023 6.693064 5.789990 5.168338 23 H 3.503644 4.353362 5.230378 4.789988 4.092759 24 H 4.069550 3.522629 2.186469 1.103696 2.178986 25 H 2.859444 2.174727 1.106868 2.175676 2.766284 26 H 2.180550 1.104789 2.176517 3.518054 3.981224 27 H 1.109339 2.192126 2.937336 3.581960 3.022682 28 H 4.131604 5.321686 5.979259 5.339844 4.198702 29 H 3.114138 3.565299 2.901171 2.181864 1.100820 30 H 4.260225 5.029493 4.722483 3.527452 2.228953 16 17 18 19 20 16 H 0.000000 17 H 2.443395 0.000000 18 H 4.341524 2.482101 0.000000 19 H 4.187993 2.678350 2.503432 0.000000 20 H 6.165719 5.855960 6.126977 3.742033 0.000000 21 H 4.657908 3.923876 5.141788 2.879646 3.060994 22 H 5.367819 5.673636 7.335103 5.179416 3.901758 23 H 3.078101 3.972361 5.991199 4.433865 4.663705 24 H 5.068900 3.844377 2.503196 1.770863 4.156117 25 H 3.890715 3.085026 1.769944 3.090966 6.038687 26 H 2.576824 1.771891 2.497296 3.843580 7.062949 27 H 1.773282 3.086173 3.914565 4.214563 6.249818 28 H 3.891564 5.241512 6.905904 5.226291 4.393927 29 H 4.113893 4.230467 3.876373 3.081975 4.024836 30 H 4.880992 5.290865 5.636804 3.790053 2.274806 21 22 23 24 25 21 H 0.000000 22 H 2.546041 0.000000 23 H 2.870590 2.382174 0.000000 24 H 4.432495 6.546332 5.784719 0.000000 25 H 5.639275 7.468429 5.914739 2.505075 0.000000 26 H 5.570496 7.151971 5.174980 4.345799 2.486040 27 H 5.507842 6.458411 4.375775 4.439097 2.791752 28 H 3.828996 2.680048 1.770317 6.199790 6.435764 29 H 4.772429 6.060052 4.957730 2.448859 2.731768 30 H 3.904378 4.434311 4.145629 3.854153 4.933694 26 27 28 29 30 26 H 0.000000 27 H 2.457225 0.000000 28 H 6.173900 4.689880 0.000000 29 H 4.396540 3.107808 4.785922 0.000000 30 H 6.043285 4.582188 3.438054 2.401909 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7245461 0.7158322 0.6063645 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0754039456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000046 -0.000014 -0.000113 Rot= 1.000000 0.000006 0.000027 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866007478453E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.46D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.44D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009071 -0.000033274 0.000109401 2 6 0.000077217 0.000013411 -0.000047759 3 6 0.000195518 -0.000018708 -0.000442526 4 6 0.000115367 0.000001716 -0.000219864 5 6 -0.000050560 0.000273920 0.000073324 6 6 -0.000155904 0.000123713 0.000345344 7 1 0.000002226 -0.000021108 -0.000001666 8 1 -0.000012392 0.000028711 0.000015903 9 1 -0.000021920 0.000044369 0.000034101 10 6 0.000079189 0.000050150 0.000191692 11 6 0.000158295 0.000099163 0.000428338 12 6 -0.000007418 -0.000206786 0.000161262 13 6 -0.000193171 -0.000135089 -0.000307026 14 6 -0.000204923 -0.000204371 -0.000248413 15 6 -0.000012632 0.000054139 0.000001147 16 1 0.000022930 -0.000020338 0.000065002 17 1 -0.000011490 -0.000051079 0.000010084 18 1 -0.000028720 -0.000021904 -0.000057216 19 1 -0.000032320 -0.000041501 -0.000018539 20 1 -0.000027354 -0.000003899 0.000055858 21 1 0.000002827 0.000043938 -0.000011546 22 1 0.000013023 0.000004041 -0.000034591 23 1 0.000035228 0.000009044 -0.000074829 24 1 -0.000020679 -0.000005566 -0.000044663 25 1 0.000005935 0.000021562 -0.000029096 26 1 0.000005159 -0.000011966 0.000018050 27 1 0.000026591 0.000043261 0.000049278 28 1 0.000013650 -0.000046726 -0.000037288 29 1 0.000008239 0.000026465 -0.000005448 30 1 0.000009015 -0.000015288 0.000021688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442526 RMS 0.000117402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 39 Maximum DWI gradient std dev = 0.023985094 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.73367 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847868 -0.803802 -0.869275 2 6 0 0.593361 0.703417 -0.696814 3 6 0 1.651109 1.688280 -0.416375 4 6 0 2.869846 0.947492 0.180366 5 6 0 2.448528 -0.266847 1.027490 6 6 0 1.780710 -1.377610 0.191782 7 1 0 3.532643 0.610755 -0.639049 8 1 0 3.329974 -0.679355 1.550970 9 1 0 1.235429 -2.067557 0.862444 10 6 0 -0.744012 0.579704 -0.663917 11 6 0 -1.971107 1.332828 -0.360255 12 6 0 -2.653332 0.651564 0.848900 13 6 0 -2.743336 -0.879045 0.700976 14 6 0 -1.369414 -1.544708 0.481622 15 6 0 -0.721645 -0.954433 -0.766790 16 1 0 -1.761188 2.395619 -0.135552 17 1 0 -2.084492 0.897207 1.766511 18 1 0 -3.218182 -1.305882 1.603764 19 1 0 -0.725954 -1.372678 1.366567 20 1 0 2.561326 -1.990305 -0.297949 21 1 0 1.745880 0.067822 1.815783 22 1 0 3.464261 1.645648 0.795979 23 1 0 1.282591 2.457824 0.292046 24 1 0 -1.483579 -2.638410 0.386906 25 1 0 -3.410332 -1.127666 -0.146645 26 1 0 -3.665900 1.071480 0.986559 27 1 0 -2.651812 1.327961 -1.236189 28 1 0 1.945974 2.234877 -1.334075 29 1 0 -1.167557 -1.370831 -1.683311 30 1 0 1.206941 -1.071433 -1.879187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538254 0.000000 3 C 2.657214 1.472220 0.000000 4 C 2.873530 2.451817 1.546023 0.000000 5 C 2.539321 2.712247 2.557957 1.539399 0.000000 6 C 1.524890 2.555401 3.128311 2.567577 1.542137 7 H 3.043352 2.941310 2.179636 1.106406 2.173210 8 H 3.468994 3.801795 3.506384 2.176443 1.105053 9 H 2.178562 3.243738 3.989295 3.496723 2.177477 10 C 2.119043 1.343485 2.650815 3.729350 3.710771 11 C 3.573642 2.661941 3.640047 4.886265 4.900814 12 C 4.162766 3.596239 4.604770 5.571356 5.186941 13 C 3.920217 3.948614 5.210641 5.925799 5.238020 14 C 2.700037 3.208623 4.514661 4.926778 4.062952 15 C 1.580052 2.117215 3.568848 4.172916 3.707049 16 H 4.193068 2.953382 3.496135 4.862443 5.114988 17 H 4.294128 3.643683 4.398352 5.202293 4.738084 18 H 4.785475 4.884445 6.062669 6.645889 5.789930 19 H 2.792762 3.210654 4.266001 4.440725 3.378634 20 H 2.161051 3.359780 3.791373 2.992428 2.177113 21 H 2.962379 2.836446 2.759962 2.170647 1.107756 22 H 3.952010 3.370207 2.181545 1.104413 2.177830 23 H 3.489393 2.128575 1.108993 2.193844 3.053542 24 H 3.221711 4.081169 5.402941 5.643905 4.636392 25 H 4.331207 4.436790 5.798318 6.622225 6.037040 26 H 5.228279 4.594618 5.533466 6.586448 6.259315 27 H 4.114220 3.348452 4.395117 5.713151 5.803544 28 H 3.264269 2.140335 1.108101 2.191902 3.476805 29 H 2.246356 2.894220 4.348351 5.014832 4.652235 30 H 1.104754 2.219139 3.154856 3.329125 3.261544 6 7 8 9 10 6 C 0.000000 7 H 2.777255 0.000000 8 H 2.176045 2.549831 0.000000 9 H 1.105959 3.834714 2.605435 0.000000 10 C 3.307192 4.276840 4.805030 3.640873 0.000000 11 C 4.661260 5.557912 5.983571 4.831096 1.471452 12 C 4.920374 6.362542 6.169620 4.745131 2.437064 13 C 4.579829 6.588102 6.135753 4.155624 2.826337 14 C 3.167839 5.471022 4.896589 2.683953 2.493294 15 C 2.712880 4.534875 4.675820 2.779135 1.537745 16 H 5.185503 5.609269 6.182213 5.467692 2.147409 17 H 4.753351 6.117269 5.643443 4.541920 2.793685 18 H 5.194974 7.367316 6.578273 4.578685 3.849588 19 H 2.768303 5.108047 4.118890 2.141032 2.816911 20 H 1.106614 2.797377 2.393306 1.763657 4.202873 21 H 2.174366 3.084396 1.771370 2.393587 3.551126 22 H 3.512760 1.770589 2.448200 4.331281 4.580075 23 H 3.868945 3.056360 3.952033 4.561431 2.923751 24 H 3.504750 6.064004 5.325715 2.818691 3.465176 25 H 5.208063 7.174223 6.965243 4.846107 3.208106 26 H 6.024555 7.394179 7.233688 5.821683 3.391658 27 H 5.385765 6.254474 6.897778 5.571755 2.127695 28 H 3.924999 2.374522 4.328012 4.882675 3.228736 29 H 3.494037 5.206634 5.582696 3.569403 2.241237 30 H 2.170683 3.126753 4.053020 2.917125 2.830080 11 12 13 14 15 11 C 0.000000 12 C 1.546482 0.000000 13 C 2.571951 1.540371 0.000000 14 C 3.057942 2.570399 1.542364 0.000000 15 C 2.637800 2.986820 2.499452 1.525307 0.000000 16 H 1.106382 2.192441 3.519633 4.007564 3.563981 17 H 2.173880 1.107218 2.173594 2.850478 3.421044 18 H 3.517863 2.172664 1.105755 2.175818 3.460599 19 H 3.442686 2.842591 2.180944 1.107593 2.173973 20 H 5.620503 5.957130 5.511098 4.031998 3.474297 21 H 4.489029 4.541882 4.721485 3.753038 3.715288 22 H 5.565784 6.198060 6.702041 5.800137 5.169571 23 H 3.503950 4.366252 5.244999 4.805136 4.096535 24 H 4.070217 3.522171 2.186548 1.103716 2.178839 25 H 2.858501 2.174814 1.106868 2.175774 2.764712 26 H 2.180489 1.104795 2.176517 3.517563 3.980854 27 H 1.109344 2.192056 2.938003 3.584361 3.025757 28 H 4.135885 5.331593 5.985614 5.345448 4.196391 29 H 3.115436 3.565067 2.899959 2.181265 1.101016 30 H 4.264694 5.031191 4.722176 3.526331 2.229475 16 17 18 19 20 16 H 0.000000 17 H 2.442869 0.000000 18 H 4.341562 2.483010 0.000000 19 H 4.186661 2.675436 2.504382 0.000000 20 H 6.160100 5.846653 6.122717 3.736079 0.000000 21 H 4.639599 3.919446 5.154991 2.895997 3.060834 22 H 5.360552 5.682495 7.349767 5.195551 3.902835 23 H 3.074297 3.993347 6.011909 4.456635 4.665738 24 H 5.068676 3.842524 2.503042 1.770821 4.153351 25 H 3.890159 3.085147 1.769919 3.091234 6.035540 26 H 2.576898 1.771877 2.496647 3.842083 7.057112 27 H 1.773276 3.086035 3.914490 4.216245 6.250440 28 H 3.899403 5.258104 6.916385 5.239000 4.393675 29 H 4.115106 4.229189 3.874810 3.081684 4.025859 30 H 4.885745 5.291521 5.636278 3.789690 2.275741 21 22 23 24 25 21 H 0.000000 22 H 2.546049 0.000000 23 H 2.872024 2.381861 0.000000 24 H 4.449133 6.557561 5.799336 0.000000 25 H 5.645072 7.472605 5.922138 2.505873 0.000000 26 H 5.566175 7.155779 5.185736 4.345732 2.487109 27 H 5.499289 6.452672 4.369396 4.441993 2.791516 28 H 3.828547 2.681327 1.770326 6.202624 6.434804 29 H 4.775091 6.058032 4.956194 2.447944 2.729563 30 H 3.903993 4.431087 4.144350 3.850909 4.931944 26 27 28 29 30 26 H 0.000000 27 H 2.456575 0.000000 28 H 6.183200 4.687400 0.000000 29 H 4.397136 3.112300 4.776732 0.000000 30 H 6.045590 4.589174 3.431473 2.401301 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7259673 0.7153345 0.6059406 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0507534890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000044 -0.000014 -0.000111 Rot= 1.000000 0.000005 0.000025 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.859679846991E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.74D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.41D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009383 -0.000028981 0.000102496 2 6 0.000064401 0.000011935 -0.000035118 3 6 0.000159489 -0.000016787 -0.000368232 4 6 0.000102296 -0.000000999 -0.000200882 5 6 -0.000027310 0.000237658 0.000056572 6 6 -0.000140057 0.000109409 0.000310885 7 1 -0.000000039 -0.000018144 -0.000002453 8 1 -0.000008307 0.000024797 0.000011631 9 1 -0.000018564 0.000043096 0.000028683 10 6 0.000065656 0.000041312 0.000161953 11 6 0.000134251 0.000081717 0.000365438 12 6 -0.000000497 -0.000178610 0.000138719 13 6 -0.000167672 -0.000109748 -0.000266783 14 6 -0.000181296 -0.000179161 -0.000224402 15 6 -0.000011381 0.000044132 -0.000001369 16 1 0.000019098 -0.000020110 0.000054680 17 1 -0.000009712 -0.000044845 0.000006098 18 1 -0.000023910 -0.000016934 -0.000051104 19 1 -0.000029236 -0.000037383 -0.000018794 20 1 -0.000027718 -0.000002423 0.000051873 21 1 0.000006166 0.000037807 -0.000010480 22 1 0.000012145 0.000002145 -0.000032357 23 1 0.000029759 0.000005534 -0.000062422 24 1 -0.000018465 -0.000002834 -0.000039970 25 1 0.000006283 0.000020231 -0.000022768 26 1 0.000005672 -0.000010478 0.000016468 27 1 0.000023673 0.000036406 0.000044413 28 1 0.000009490 -0.000038993 -0.000029407 29 1 0.000008228 0.000023130 -0.000003901 30 1 0.000008173 -0.000012876 0.000020534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368232 RMS 0.000101449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 45 Maximum DWI gradient std dev = 0.027232248 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 13.91204 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848016 -0.804384 -0.866834 2 6 0 0.594782 0.703443 -0.697629 3 6 0 1.654984 1.687824 -0.424899 4 6 0 2.872384 0.947580 0.175343 5 6 0 2.448167 -0.261228 1.028928 6 6 0 1.777270 -1.374908 0.199369 7 1 0 3.534170 0.604925 -0.642415 8 1 0 3.328592 -0.673153 1.554539 9 1 0 1.228140 -2.057997 0.873982 10 6 0 -0.742516 0.580597 -0.660115 11 6 0 -1.967850 1.334726 -0.351636 12 6 0 -2.653393 0.647500 0.852293 13 6 0 -2.747201 -0.881853 0.694566 14 6 0 -1.373904 -1.549040 0.476237 15 6 0 -0.721808 -0.953294 -0.767033 16 1 0 -1.754838 2.395298 -0.119277 17 1 0 -2.085148 0.885773 1.772218 18 1 0 -3.226539 -1.313127 1.592833 19 1 0 -0.732743 -1.383003 1.363996 20 1 0 2.556072 -1.993981 -0.285079 21 1 0 1.746458 0.079469 1.815495 22 1 0 3.468563 1.647589 0.787101 23 1 0 1.289442 2.463270 0.278496 24 1 0 -1.489766 -2.642035 0.375359 25 1 0 -3.411589 -1.123485 -0.157117 26 1 0 -3.665018 1.069256 0.991290 27 1 0 -2.647974 1.338199 -1.228029 28 1 0 1.950176 2.227081 -1.346844 29 1 0 -1.165981 -1.365109 -1.686697 30 1 0 1.209787 -1.075335 -1.874735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538278 0.000000 3 C 2.656615 1.472215 0.000000 4 C 2.872903 2.451357 1.546064 0.000000 5 C 2.539570 2.710466 2.557646 1.539410 0.000000 6 C 1.525058 2.553904 3.128097 2.567839 1.542256 7 H 3.041700 2.941557 2.179753 1.106391 2.173249 8 H 3.468937 3.800131 3.506187 2.176484 1.105033 9 H 2.178642 3.239853 3.987538 3.496445 2.177350 10 C 2.119127 1.343452 2.651280 3.728293 3.707019 11 C 3.573559 2.661824 3.640738 4.884204 4.894305 12 C 4.162119 3.599448 4.612550 5.575170 5.184872 13 C 3.920403 3.952242 5.218781 5.932634 5.242978 14 C 2.700978 3.213621 4.523660 4.935039 4.070891 15 C 1.580026 2.117310 3.569552 4.173680 3.708527 16 H 4.191856 2.952554 3.495828 4.857352 5.103014 17 H 4.292398 3.649029 4.411259 5.208738 4.734874 18 H 4.786521 4.890323 6.075049 6.657096 5.798859 19 H 2.794674 3.219607 4.281515 4.454374 3.389519 20 H 2.161258 3.360499 3.793046 2.994131 2.177314 21 H 2.963661 2.833989 2.759446 2.170581 1.107771 22 H 3.951574 3.369637 2.181657 1.104396 2.177905 23 H 3.490588 2.128935 1.108920 2.194006 3.054289 24 H 3.222612 4.085200 5.410873 5.652759 4.647871 25 H 4.330100 4.436308 5.800460 6.624814 6.040441 26 H 5.227871 4.596973 5.539914 6.589248 6.256407 27 H 4.116197 3.346596 4.391208 5.709324 5.798506 28 H 3.261127 2.140105 1.108115 2.191950 3.476201 29 H 2.245612 2.890926 4.344005 5.012396 4.653519 30 H 1.104606 2.219879 3.152026 3.325542 3.260002 6 7 8 9 10 6 C 0.000000 7 H 2.777596 0.000000 8 H 2.176131 2.549971 0.000000 9 H 1.106010 3.835152 2.606310 0.000000 10 C 3.303337 4.276792 4.801094 3.633058 0.000000 11 C 4.655282 5.557822 5.976401 4.819446 1.471501 12 C 4.913983 6.365682 6.166151 4.731436 2.437890 13 C 4.578118 6.591939 6.139900 4.149559 2.827133 14 C 3.168103 5.475413 4.903405 2.681020 2.495055 15 C 2.712395 4.533975 4.676956 2.777696 1.537752 16 H 5.176077 5.608272 6.169141 5.451289 2.147194 17 H 4.743713 6.122587 5.637926 4.522221 2.795002 18 H 5.194580 7.374445 6.586408 4.573373 3.851277 19 H 2.767054 5.117039 4.127304 2.130913 2.820079 20 H 1.106560 2.799764 2.392817 1.763782 4.201165 21 H 2.174402 3.084370 1.771351 2.392459 3.546092 22 H 3.513031 1.770584 2.448346 4.331098 4.578874 23 H 3.869864 3.056195 3.952666 4.560725 2.924774 24 H 3.508576 6.067829 5.336997 2.824311 3.466402 25 H 5.207165 7.174015 6.968688 4.843920 3.206377 26 H 6.018271 7.396817 7.229372 5.808310 3.392189 27 H 5.383420 6.252963 6.892573 5.565686 2.127736 28 H 3.923646 2.374163 4.327749 4.880092 3.230031 29 H 3.495722 5.202210 5.584407 3.573372 2.240305 30 H 2.171103 3.121642 4.051050 2.919144 2.833531 11 12 13 14 15 11 C 0.000000 12 C 1.546510 0.000000 13 C 2.571993 1.540324 0.000000 14 C 3.058472 2.569688 1.542320 0.000000 15 C 2.638222 2.985931 2.498719 1.525078 0.000000 16 H 1.106425 2.192293 3.519495 4.007187 3.563679 17 H 2.173953 1.107221 2.173511 2.848464 3.418869 18 H 3.518009 2.172775 1.105734 2.175936 3.460076 19 H 3.443099 2.841422 2.181131 1.107597 2.173949 20 H 5.616992 5.950594 5.506473 4.027691 3.472724 21 H 4.479756 4.539726 4.730074 3.765942 3.718654 22 H 5.563199 6.203449 6.711361 5.810728 5.170989 23 H 3.504372 4.378608 5.259035 4.819870 4.100142 24 H 4.070837 3.521723 2.186613 1.103738 2.178684 25 H 2.857451 2.174892 1.106870 2.175867 2.763311 26 H 2.180437 1.104800 2.176525 3.517095 3.980565 27 H 1.109345 2.191993 2.938511 3.586632 3.028791 28 H 4.139766 5.340799 5.991509 5.350909 4.194099 29 H 3.116808 3.565033 2.899001 2.180676 1.101210 30 H 4.269145 5.032793 4.721916 3.525184 2.230012 16 17 18 19 20 16 H 0.000000 17 H 2.442442 0.000000 18 H 4.341617 2.483971 0.000000 19 H 4.185730 2.672637 2.505248 0.000000 20 H 6.154447 5.836642 6.117901 3.729484 0.000000 21 H 4.622281 3.915764 5.169101 2.913609 3.060569 22 H 5.353924 5.691619 7.364742 5.212319 3.904260 23 H 3.070909 4.013422 6.031810 4.478991 4.667875 24 H 5.068496 3.840719 2.502923 1.770776 4.150296 25 H 3.889485 3.085271 1.769897 3.091496 6.032174 26 H 2.576923 1.771864 2.495970 3.840667 7.050852 27 H 1.773269 3.085927 3.914273 4.218014 6.250975 28 H 3.906705 5.273661 6.926265 5.251611 4.394522 29 H 4.116336 4.227935 3.873489 3.081354 4.026624 30 H 4.890391 5.291768 5.635739 3.789123 2.276708 21 22 23 24 25 21 H 0.000000 22 H 2.546024 0.000000 23 H 2.872932 2.381718 0.000000 24 H 4.466959 6.569279 5.813563 0.000000 25 H 5.651880 7.477091 5.929103 2.506577 0.000000 26 H 5.562649 7.159898 5.195962 4.345662 2.488208 27 H 5.491674 6.447363 4.363329 4.444610 2.791030 28 H 3.828071 2.682355 1.770335 6.205439 6.433527 29 H 4.778542 6.055991 4.954551 2.446926 2.727775 30 H 3.903765 4.427387 4.143003 3.847733 4.930482 26 27 28 29 30 26 H 0.000000 27 H 2.456031 0.000000 28 H 6.191755 4.684785 0.000000 29 H 4.398061 3.116818 4.767575 0.000000 30 H 6.047900 4.596270 3.425318 2.400750 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7274636 0.7148149 0.6055075 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0257047019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000041 -0.000015 -0.000109 Rot= 1.000000 0.000004 0.000022 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.854264527248E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.46D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009568 -0.000024422 0.000095157 2 6 0.000052447 0.000011053 -0.000022768 3 6 0.000126257 -0.000014297 -0.000296958 4 6 0.000090253 -0.000004607 -0.000181593 5 6 -0.000006067 0.000200863 0.000040435 6 6 -0.000123757 0.000094570 0.000275701 7 1 -0.000002164 -0.000015357 -0.000002980 8 1 -0.000004576 0.000020766 0.000007655 9 1 -0.000014778 0.000041996 0.000022728 10 6 0.000052507 0.000033496 0.000133849 11 6 0.000110042 0.000065234 0.000303747 12 6 0.000003643 -0.000151665 0.000115726 13 6 -0.000142910 -0.000086743 -0.000227099 14 6 -0.000156802 -0.000153510 -0.000198670 15 6 -0.000010110 0.000035051 -0.000002864 16 1 0.000015260 -0.000019544 0.000044688 17 1 -0.000008371 -0.000038625 0.000002349 18 1 -0.000019291 -0.000012326 -0.000044971 19 1 -0.000026156 -0.000032986 -0.000018883 20 1 -0.000028316 -0.000000479 0.000048008 21 1 0.000009245 0.000031701 -0.000009683 22 1 0.000011133 0.000000023 -0.000030151 23 1 0.000024542 0.000002696 -0.000050298 24 1 -0.000015977 -0.000000078 -0.000035011 25 1 0.000006620 0.000018555 -0.000016731 26 1 0.000005873 -0.000009205 0.000014571 27 1 0.000020725 0.000029751 0.000039287 28 1 0.000005811 -0.000031377 -0.000022301 29 1 0.000008117 0.000019906 -0.000002257 30 1 0.000007233 -0.000010441 0.000019320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303747 RMS 0.000085935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.031719319 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 14.09040 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848188 -0.804912 -0.864170 2 6 0 0.596110 0.703491 -0.698221 3 6 0 1.658629 1.687398 -0.432936 4 6 0 2.875039 0.947587 0.169919 5 6 0 2.448379 -0.255621 1.030188 6 6 0 1.773659 -1.372126 0.207315 7 1 0 3.535191 0.598983 -0.646627 8 1 0 3.328106 -0.667063 1.557305 9 1 0 1.220357 -2.047676 0.886198 10 6 0 -0.741101 0.581446 -0.656417 11 6 0 -1.964716 1.336511 -0.343225 12 6 0 -2.653372 0.643477 0.855620 13 6 0 -2.751077 -0.884544 0.688122 14 6 0 -1.378516 -1.553420 0.470633 15 6 0 -0.721962 -0.952186 -0.767365 16 1 0 -1.748712 2.394864 -0.103438 17 1 0 -2.085526 0.874361 1.777677 18 1 0 -3.234815 -1.320160 1.581899 19 1 0 -0.739617 -1.393654 1.361180 20 1 0 2.550194 -1.998214 -0.271601 21 1 0 1.748234 0.091181 1.815499 22 1 0 3.473487 1.649340 0.777420 23 1 0 1.296119 2.468150 0.266038 24 1 0 -1.496241 -2.645637 0.363418 25 1 0 -3.412963 -1.119121 -0.167474 26 1 0 -3.663994 1.067121 0.996180 27 1 0 -2.644307 1.348087 -1.219960 28 1 0 1.953691 2.219978 -1.358809 29 1 0 -1.164191 -1.359444 -1.690218 30 1 0 1.212863 -1.079121 -1.869979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538298 0.000000 3 C 2.656010 1.472208 0.000000 4 C 2.872058 2.450870 1.546093 0.000000 5 C 2.539867 2.708909 2.557295 1.539420 0.000000 6 C 1.525224 2.552411 3.127914 2.568172 1.542385 7 H 3.039446 2.941391 2.179862 1.106378 2.173296 8 H 3.468795 3.798633 3.505952 2.176513 1.105015 9 H 2.178706 3.235581 3.985345 3.496088 2.177207 10 C 2.119195 1.343419 2.651750 3.727379 3.703795 11 C 3.573445 2.661686 3.641401 4.882397 4.888410 12 C 4.161302 3.602383 4.619904 5.579068 5.183311 13 C 3.920543 3.955687 5.226583 5.939563 5.248513 14 C 2.701883 3.218542 4.532504 4.943500 4.079523 15 C 1.580009 2.117395 3.570219 4.174452 3.710452 16 H 4.190605 2.951728 3.495576 4.852669 5.091733 17 H 4.290220 3.653825 4.423408 5.215117 4.732007 18 H 4.787446 4.895926 6.086933 6.668334 5.808297 19 H 2.796413 3.228516 4.296896 4.468361 3.401175 20 H 2.161466 3.361496 3.795346 2.996366 2.177533 21 H 2.965416 2.832154 2.758876 2.170496 1.107785 22 H 3.950996 3.369190 2.181769 1.104380 2.177984 23 H 3.491554 2.129279 1.108851 2.194159 3.054596 24 H 3.223598 4.089213 5.418725 5.661871 4.660127 25 H 4.329147 4.435795 5.802419 6.627524 6.044448 26 H 5.227351 4.599099 5.545939 6.592113 6.253952 27 H 4.118193 3.344850 4.387459 5.705729 5.794005 28 H 3.258337 2.139891 1.108126 2.192001 3.475718 29 H 2.244890 2.887632 4.339622 5.009778 4.655072 30 H 1.104459 2.220610 3.149196 3.321379 3.258162 6 7 8 9 10 6 C 0.000000 7 H 2.778035 0.000000 8 H 2.176211 2.550112 0.000000 9 H 1.106071 3.835728 2.607505 0.000000 10 C 3.299469 4.276339 4.797686 3.624812 0.000000 11 C 4.649222 5.557426 5.969949 4.807171 1.471546 12 C 4.907297 6.368441 6.163438 4.716886 2.438625 13 C 4.576259 6.595420 6.144855 4.142993 2.827882 14 C 3.168346 5.479564 4.911087 2.677896 2.496837 15 C 2.711913 4.532555 4.678508 2.776143 1.537759 16 H 5.166612 5.607127 6.156910 5.434235 2.146986 17 H 4.733503 6.127442 5.633113 4.501321 2.796086 18 H 5.193938 7.381220 6.595382 4.567476 3.852892 19 H 2.765579 5.125999 4.136758 2.120106 2.823424 20 H 1.106504 2.802908 2.392071 1.763919 4.199447 21 H 2.174436 3.084338 1.771326 2.391017 3.542247 22 H 3.513359 1.770583 2.448485 4.330860 4.578104 23 H 3.870299 3.056172 3.952961 4.558840 2.925891 24 H 3.512612 6.071495 5.349247 2.830329 3.467617 25 H 5.206297 7.173445 6.972892 4.841497 3.204660 26 H 6.011682 7.399070 7.225768 5.794044 3.392678 27 H 5.380994 6.251085 6.887943 5.559023 2.127795 28 H 3.922801 2.374020 4.327557 4.877571 3.231105 29 H 3.497393 5.196991 5.586281 3.577381 2.239376 30 H 2.171519 3.115419 4.048497 2.921416 2.836933 11 12 13 14 15 11 C 0.000000 12 C 1.546536 0.000000 13 C 2.571989 1.540276 0.000000 14 C 3.059035 2.569013 1.542277 0.000000 15 C 2.638649 2.985058 2.498064 1.524856 0.000000 16 H 1.106466 2.192159 3.519350 4.006937 3.563392 17 H 2.174029 1.107224 2.173438 2.846461 3.416551 18 H 3.518118 2.172884 1.105713 2.176043 3.459606 19 H 3.443786 2.840414 2.181323 1.107606 2.173916 20 H 5.613371 5.943590 5.501345 4.022874 3.470873 21 H 4.471793 4.538781 4.739917 3.780204 3.723126 22 H 5.561273 6.209371 6.721141 5.821832 5.172629 23 H 3.504976 4.390390 5.272429 4.834103 4.103568 24 H 4.071402 3.521290 2.186662 1.103763 2.178521 25 H 2.856298 2.174960 1.106871 2.175952 2.762105 26 H 2.180395 1.104802 2.176538 3.516652 3.980358 27 H 1.109344 2.191938 2.938847 3.588743 3.031750 28 H 4.143167 5.349213 5.996901 5.356210 4.191843 29 H 3.118237 3.565199 2.898316 2.180101 1.101400 30 H 4.273554 5.034284 4.721711 3.524014 2.230564 16 17 18 19 20 16 H 0.000000 17 H 2.442124 0.000000 18 H 4.341690 2.484978 0.000000 19 H 4.185242 2.669987 2.506019 0.000000 20 H 6.148821 5.825901 6.112409 3.722139 0.000000 21 H 4.606289 3.913121 5.184325 2.932668 3.060179 22 H 5.348185 5.701205 7.380137 5.229802 3.906093 23 H 3.068042 4.032461 6.050797 4.500787 4.670135 24 H 5.068367 3.838980 2.502843 1.770726 4.146811 25 H 3.888692 3.085397 1.769875 3.091752 6.028506 26 H 2.576892 1.771851 2.495270 3.839352 7.044124 27 H 1.773261 3.085852 3.913906 4.219867 6.251396 28 H 3.913352 5.288053 6.935483 5.264084 4.396701 29 H 4.117567 4.226705 3.872437 3.080984 4.027054 30 H 4.894912 5.291584 5.635193 3.788337 2.277718 21 22 23 24 25 21 H 0.000000 22 H 2.545970 0.000000 23 H 2.873189 2.381783 0.000000 24 H 4.486127 6.581521 5.827313 0.000000 25 H 5.659944 7.482005 5.935647 2.507173 0.000000 26 H 5.560212 7.164529 5.205643 4.345585 2.489330 27 H 5.485275 6.442646 4.357716 4.446906 2.790283 28 H 3.827560 2.683074 1.770344 6.208245 6.431938 29 H 4.782947 6.053930 4.952831 2.445806 2.726440 30 H 3.903714 4.423081 4.141574 3.844643 4.929339 26 27 28 29 30 26 H 0.000000 27 H 2.455602 0.000000 28 H 6.199471 4.681992 0.000000 29 H 4.399314 3.121315 4.758495 0.000000 30 H 6.050203 4.603436 3.419675 2.400267 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7290626 0.7142642 0.6050543 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9997500994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000039 -0.000017 -0.000108 Rot= 1.000000 0.000002 0.000018 0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849732465139E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.43D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.46D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009630 -0.000019823 0.000087361 2 6 0.000041461 0.000010559 -0.000010896 3 6 0.000096012 -0.000011421 -0.000229303 4 6 0.000079128 -0.000008760 -0.000161805 5 6 0.000012911 0.000163669 0.000024907 6 6 -0.000106660 0.000079194 0.000239841 7 1 -0.000004175 -0.000012671 -0.000003104 8 1 -0.000001290 0.000016641 0.000003970 9 1 -0.000010375 0.000041190 0.000016087 10 6 0.000039882 0.000026585 0.000107634 11 6 0.000086038 0.000049917 0.000243918 12 6 0.000004957 -0.000125941 0.000092420 13 6 -0.000119145 -0.000066130 -0.000188405 14 6 -0.000131720 -0.000127594 -0.000171218 15 6 -0.000008827 0.000026822 -0.000003194 16 1 0.000011490 -0.000018598 0.000035152 17 1 -0.000007465 -0.000032448 -0.000001089 18 1 -0.000014930 -0.000008122 -0.000038867 19 1 -0.000023100 -0.000028322 -0.000018760 20 1 -0.000029242 0.000002117 0.000044356 21 1 0.000012086 0.000025593 -0.000009265 22 1 0.000009831 -0.000002350 -0.000028010 23 1 0.000019594 0.000000572 -0.000038566 24 1 -0.000013245 0.000002649 -0.000029795 25 1 0.000006921 0.000016557 -0.000011095 26 1 0.000005743 -0.000008108 0.000012355 27 1 0.000017758 0.000023391 0.000033911 28 1 0.000002649 -0.000023953 -0.000016057 29 1 0.000007901 0.000016804 -0.000000521 30 1 0.000006183 -0.000008020 0.000018035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243918 RMS 0.000070985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.038303901 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 14.26875 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848385 -0.805351 -0.861226 2 6 0 0.597325 0.703589 -0.698504 3 6 0 1.662009 1.687033 -0.440328 4 6 0 2.877868 0.947468 0.163980 5 6 0 2.449346 -0.250083 1.031202 6 6 0 1.769856 -1.369268 0.215666 7 1 0 3.535582 0.592876 -0.651941 8 1 0 3.328784 -0.661200 1.559022 9 1 0 1.212009 -2.036449 0.899211 10 6 0 -0.739793 0.582264 -0.652831 11 6 0 -1.961779 1.338160 -0.335120 12 6 0 -2.653338 0.639502 0.858809 13 6 0 -2.754974 -0.887124 0.681648 14 6 0 -1.383245 -1.557819 0.464829 15 6 0 -0.722101 -0.951100 -0.767775 16 1 0 -1.742944 2.394327 -0.088196 17 1 0 -2.085717 0.863045 1.782814 18 1 0 -3.242999 -1.326959 1.570993 19 1 0 -0.746576 -1.404566 1.358133 20 1 0 2.543544 -2.003145 -0.257442 21 1 0 1.751558 0.102916 1.815869 22 1 0 3.479239 1.650799 0.766723 23 1 0 1.302627 2.472356 0.255029 24 1 0 -1.502973 -2.649189 0.351129 25 1 0 -3.414465 -1.114647 -0.177697 26 1 0 -3.662916 1.065049 1.001116 27 1 0 -2.640858 1.357507 -1.212109 28 1 0 1.956367 2.213798 -1.369756 29 1 0 -1.162155 -1.353856 -1.693859 30 1 0 1.216198 -1.082712 -1.864867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538313 0.000000 3 C 2.655395 1.472199 0.000000 4 C 2.870928 2.450353 1.546110 0.000000 5 C 2.540213 2.707647 2.556896 1.539426 0.000000 6 C 1.525388 2.550935 3.127768 2.568584 1.542524 7 H 3.036424 2.940710 2.179962 1.106368 2.173351 8 H 3.468539 3.797359 3.505672 2.176529 1.104999 9 H 2.178752 3.230841 3.982610 3.495627 2.177046 10 C 2.119247 1.343388 2.652230 3.726664 3.701266 11 C 3.573296 2.661530 3.642062 4.880975 4.883377 12 C 4.160310 3.605016 4.626802 5.583177 5.182515 13 C 3.920630 3.958926 5.234010 5.946648 5.254803 14 C 2.702739 3.223347 4.541139 4.952177 4.088973 15 C 1.580001 2.117470 3.570848 4.175226 3.712926 16 H 4.189331 2.950920 3.495421 4.848597 5.081461 17 H 4.287592 3.658016 4.434723 5.221583 4.729775 18 H 4.788234 4.901207 6.098251 6.679649 5.818404 19 H 2.797948 3.237305 4.312045 4.482707 3.413742 20 H 2.161673 3.362843 3.798417 2.999248 2.177775 21 H 2.967745 2.831101 2.758237 2.170387 1.107800 22 H 3.950226 3.368906 2.181882 1.104364 2.178068 23 H 3.492238 2.129605 1.108787 2.194301 3.054355 24 H 3.224660 4.093178 5.426449 5.671220 4.673226 25 H 4.328368 4.435278 5.804221 6.630424 6.049231 26 H 5.226715 4.600980 5.551527 6.595186 6.252218 27 H 4.120180 3.343236 4.383936 5.702463 5.790247 28 H 3.255992 2.139698 1.108135 2.192054 3.475389 29 H 2.244194 2.884369 4.335234 5.006940 4.656953 30 H 1.104315 2.221323 3.146355 3.316474 3.255939 6 7 8 9 10 6 C 0.000000 7 H 2.778585 0.000000 8 H 2.176287 2.550260 0.000000 9 H 1.106146 3.836458 2.609100 0.000000 10 C 3.295618 4.275388 4.794978 3.616077 0.000000 11 C 4.643127 5.556689 5.964501 4.794213 1.471587 12 C 4.900351 6.370814 6.161811 4.701409 2.439259 13 C 4.574242 6.598481 6.150849 4.135847 2.828585 14 C 3.168546 5.483386 4.919797 2.674531 2.498629 15 C 2.711434 4.530469 4.680567 2.774456 1.537768 16 H 5.157203 5.605878 6.145892 5.416501 2.146788 17 H 4.722777 6.131886 5.629407 4.479153 2.796912 18 H 5.193016 7.387581 6.605431 4.560894 3.854422 19 H 2.763858 5.134886 4.147471 2.108539 2.826927 20 H 1.106447 2.806972 2.391017 1.764070 4.197734 21 H 2.174468 3.084297 1.771295 2.389196 3.539927 22 H 3.513753 1.770588 2.448615 4.330553 4.577896 23 H 3.870133 3.056326 3.952832 4.555492 2.927138 24 H 3.516812 6.074881 5.362555 2.836718 3.468814 25 H 5.205455 7.172427 6.978053 4.838771 3.202988 26 H 6.004819 7.400941 7.223231 5.778803 3.393122 27 H 5.378498 6.248748 6.884110 5.551683 2.127873 28 H 3.922589 2.374145 4.327456 4.875128 3.231898 29 H 3.499031 5.190770 5.588340 3.581424 2.238457 30 H 2.171927 3.107785 4.045208 2.923997 2.840259 11 12 13 14 15 11 C 0.000000 12 C 1.546559 0.000000 13 C 2.571938 1.540228 0.000000 14 C 3.059626 2.568380 1.542233 0.000000 15 C 2.639072 2.984203 2.497497 1.524641 0.000000 16 H 1.106503 2.192041 3.519202 4.006828 3.563121 17 H 2.174107 1.107227 2.173377 2.844492 3.414100 18 H 3.518189 2.172988 1.105693 2.176139 3.459195 19 H 3.444760 2.839592 2.181523 1.107622 2.173872 20 H 5.609660 5.936092 5.495607 4.017420 3.468671 21 H 4.465585 4.539493 4.751365 3.796095 3.728962 22 H 5.560259 6.216084 6.731546 5.833534 5.174537 23 H 3.505855 4.401541 5.285096 4.847704 4.106788 24 H 4.071903 3.520876 2.186692 1.103790 2.178351 25 H 2.855056 2.175017 1.106873 2.176028 2.761117 26 H 2.180364 1.104803 2.176556 3.516239 3.980229 27 H 1.109338 2.191891 2.938997 3.590659 3.034588 28 H 4.145971 5.356705 6.001726 5.361324 4.189648 29 H 3.119698 3.565559 2.897920 2.179545 1.101585 30 H 4.277883 5.035647 4.721567 3.522827 2.231129 16 17 18 19 20 16 H 0.000000 17 H 2.441925 0.000000 18 H 4.341779 2.486019 0.000000 19 H 4.185236 2.667529 2.506683 0.000000 20 H 6.143320 5.814443 6.106102 3.713930 0.000000 21 H 4.592121 3.911977 5.200971 2.953421 3.059633 22 H 5.343680 5.711544 7.396106 5.248098 3.908420 23 H 3.065843 4.050294 6.068713 4.521792 4.672538 24 H 5.068298 3.837330 2.502808 1.770673 4.142709 25 H 3.887788 3.085522 1.769856 3.092000 6.024423 26 H 2.576796 1.771839 2.494552 3.838163 7.036898 27 H 1.773253 3.085812 3.913386 4.221788 6.251671 28 H 3.919169 5.301101 6.943945 5.276347 4.400526 29 H 4.118779 4.225503 3.871678 3.080574 4.027044 30 H 4.899273 5.290954 5.634645 3.787321 2.278785 21 22 23 24 25 21 H 0.000000 22 H 2.545886 0.000000 23 H 2.872631 2.382105 0.000000 24 H 4.506830 6.594320 5.840450 0.000000 25 H 5.669617 7.487509 5.941785 2.507644 0.000000 26 H 5.559321 7.169967 5.214766 4.345503 2.490462 27 H 5.480508 6.438741 4.352753 4.448832 2.789270 28 H 3.827006 2.683402 1.770354 6.211048 6.430038 29 H 4.788539 6.051856 4.951083 2.444590 2.725595 30 H 3.903863 4.417998 4.140041 3.841664 4.928550 26 27 28 29 30 26 H 0.000000 27 H 2.455300 0.000000 28 H 6.206207 4.678949 0.000000 29 H 4.400886 3.125721 4.749566 0.000000 30 H 6.052478 4.610601 3.414668 2.399860 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7308062 0.7136682 0.6045641 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9720279919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000035 -0.000021 -0.000110 Rot= 1.000000 0.000001 0.000014 0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.846046352643E-02 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.72D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.47D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009578 -0.000015458 0.000079080 2 6 0.000031596 0.000010214 0.000000210 3 6 0.000069125 -0.000008361 -0.000166105 4 6 0.000068771 -0.000013014 -0.000141350 5 6 0.000029120 0.000126268 0.000010080 6 6 -0.000088398 0.000063324 0.000203563 7 1 -0.000006152 -0.000009988 -0.000002592 8 1 0.000001360 0.000012466 0.000000551 9 1 -0.000005091 0.000040859 0.000008561 10 6 0.000027990 0.000020452 0.000083627 11 6 0.000062720 0.000036016 0.000186844 12 6 0.000003481 -0.000101475 0.000069064 13 6 -0.000096665 -0.000048027 -0.000151234 14 6 -0.000106399 -0.000101679 -0.000142185 15 6 -0.000007533 0.000019410 -0.000002263 16 1 0.000007881 -0.000017212 0.000026238 17 1 -0.000006963 -0.000026352 -0.000004083 18 1 -0.000010905 -0.000004394 -0.000032846 19 1 -0.000020070 -0.000023425 -0.000018348 20 1 -0.000030652 0.000005628 0.000041078 21 1 0.000014746 0.000019445 -0.000009420 22 1 0.000008010 -0.000005033 -0.000026028 23 1 0.000014967 -0.000000812 -0.000027403 24 1 -0.000010318 0.000005241 -0.000024352 25 1 0.000007137 0.000014260 -0.000006013 26 1 0.000005252 -0.000007128 0.000009832 27 1 0.000014775 0.000017448 0.000028302 28 1 0.000000059 -0.000016839 -0.000010751 29 1 0.000007567 0.000013835 0.000001285 30 1 0.000005011 -0.000005666 0.000016658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203563 RMS 0.000056802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 17 Maximum DWI gradient std dev = 0.048729174 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17831 NET REACTION COORDINATE UP TO THIS POINT = 14.44705 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848610 -0.805651 -0.857925 2 6 0 0.598392 0.703774 -0.698345 3 6 0 1.665068 1.686771 -0.446833 4 6 0 2.880951 0.947157 0.157374 5 6 0 2.451345 -0.244712 1.031860 6 6 0 1.765858 -1.366346 0.224462 7 1 0 3.535170 0.586562 -0.658719 8 1 0 3.331032 -0.655743 1.559306 9 1 0 1.203038 -2.024147 0.913150 10 6 0 -0.738633 0.583060 -0.649364 11 6 0 -1.959146 1.339641 -0.327480 12 6 0 -2.653414 0.635597 0.861729 13 6 0 -2.758915 -0.889596 0.675148 14 6 0 -1.388073 -1.562181 0.458881 15 6 0 -0.722219 -0.950029 -0.768236 16 1 0 -1.737737 2.393701 -0.073798 17 1 0 -2.085904 0.851969 1.787511 18 1 0 -3.251083 -1.333483 1.560163 19 1 0 -0.753620 -1.415595 1.354906 20 1 0 2.535941 -2.008964 -0.242559 21 1 0 1.756953 0.114564 1.816712 22 1 0 3.486095 1.651828 0.754727 23 1 0 1.308960 2.475721 0.246007 24 1 0 -1.509889 -2.652646 0.338616 25 1 0 -3.416108 -1.110186 -0.187760 26 1 0 -3.661942 1.063005 1.005883 27 1 0 -2.637688 1.366287 -1.204683 28 1 0 1.957976 2.208884 -1.379347 29 1 0 -1.159838 -1.348393 -1.697578 30 1 0 1.219816 -1.085983 -1.859335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538324 0.000000 3 C 2.654763 1.472189 0.000000 4 C 2.869421 2.449809 1.546113 0.000000 5 C 2.540609 2.706782 2.556441 1.539428 0.000000 6 C 1.525544 2.549499 3.127670 2.569091 1.542675 7 H 3.032415 2.939383 2.180054 1.106362 2.173418 8 H 3.468125 3.796392 3.505339 2.176528 1.104987 9 H 2.178774 3.225534 3.979188 3.495031 2.176868 10 C 2.119282 1.343356 2.652730 3.726229 3.699686 11 C 3.573114 2.661366 3.642757 4.880130 4.879591 12 C 4.159156 3.607315 4.633206 5.587700 5.182900 13 C 3.920663 3.961921 5.241006 5.953977 5.262122 14 C 2.703529 3.227967 4.549471 4.961074 4.099410 15 C 1.579998 2.117537 3.571436 4.175992 3.716090 16 H 4.188066 2.950154 3.495424 4.845432 5.072682 17 H 4.284555 3.661541 4.445108 5.228390 4.728673 18 H 4.788866 4.906091 6.108888 6.691112 5.829426 19 H 2.799249 3.245844 4.326777 4.497420 3.427408 20 H 2.161879 3.364638 3.802448 3.002937 2.178047 21 H 2.970785 2.831067 2.757519 2.170250 1.107814 22 H 3.949199 3.368836 2.181996 1.104351 2.178158 23 H 3.492562 2.129906 1.108730 2.194429 3.053418 24 H 3.225774 4.097034 5.433951 5.680748 4.687228 25 H 4.327780 4.434789 5.805897 6.633606 6.055041 26 H 5.225968 4.602596 5.556664 6.598700 6.251646 27 H 4.122115 3.341783 4.380726 5.699671 5.787546 28 H 3.254227 2.139530 1.108142 2.192110 3.475264 29 H 2.243535 2.881185 4.330898 5.003835 4.659247 30 H 1.104175 2.222003 3.143497 3.310610 3.253215 6 7 8 9 10 6 C 0.000000 7 H 2.779266 0.000000 8 H 2.176358 2.550417 0.000000 9 H 1.106237 3.837370 2.611208 0.000000 10 C 3.291843 4.273814 4.793227 3.606808 0.000000 11 C 4.637096 5.555570 5.960495 4.780548 1.471624 12 C 4.893246 6.372813 6.161799 4.684987 2.439785 13 C 4.572087 6.601041 6.158237 4.128065 2.829239 14 C 3.168688 5.486752 4.929758 2.670885 2.500408 15 C 2.710959 4.527524 4.683257 2.772616 1.537779 16 H 5.148018 5.604590 6.136657 5.398111 2.146603 17 H 4.711700 6.136037 5.627475 4.455748 2.797466 18 H 5.191809 7.393459 6.616915 4.553552 3.855847 19 H 2.761901 5.143640 4.159752 2.096185 2.830539 20 H 1.106388 2.812188 2.389580 1.764235 4.196059 21 H 2.174496 3.084249 1.771258 2.386908 3.539628 22 H 3.514224 1.770601 2.448729 4.330155 4.578435 23 H 3.869198 3.056707 3.952163 4.550287 2.928564 24 H 3.521096 6.077809 5.377008 2.843426 3.469976 25 H 5.204644 7.170845 6.984458 4.835683 3.201411 26 H 5.997781 7.402454 7.222331 5.762563 3.393513 27 H 5.375961 6.245816 6.881414 5.543594 2.127965 28 H 3.923184 2.374610 4.327476 4.872784 3.232318 29 H 3.500608 5.183278 5.590614 3.585488 2.237560 30 H 2.172320 3.098346 4.040970 2.926962 2.843459 11 12 13 14 15 11 C 0.000000 12 C 1.546578 0.000000 13 C 2.571846 1.540181 0.000000 14 C 3.060238 2.567801 1.542190 0.000000 15 C 2.639477 2.983372 2.497026 1.524437 0.000000 16 H 1.106535 2.191941 3.519057 4.006871 3.562871 17 H 2.174185 1.107229 2.173326 2.842595 3.411550 18 H 3.518222 2.173084 1.105675 2.176219 3.458848 19 H 3.446018 2.838984 2.181732 1.107646 2.173814 20 H 5.605905 5.928116 5.489141 4.011174 3.466019 21 H 4.461812 4.542555 4.764931 3.813970 3.736523 22 H 5.560512 6.223966 6.742798 5.845930 5.176774 23 H 3.507148 4.411981 5.296898 4.860448 4.109761 24 H 4.072329 3.520488 2.186702 1.103819 2.178175 25 H 2.853753 2.175060 1.106875 2.176090 2.760369 26 H 2.180344 1.104802 2.176579 3.515863 3.980172 27 H 1.109330 2.191852 2.938957 3.592340 3.037240 28 H 4.147994 5.363075 6.005880 5.366196 4.187557 29 H 3.121151 3.566095 2.897821 2.179016 1.101762 30 H 4.282059 5.036858 4.721491 3.521644 2.231700 16 17 18 19 20 16 H 0.000000 17 H 2.441849 0.000000 18 H 4.341882 2.487072 0.000000 19 H 4.185740 2.665329 2.507229 0.000000 20 H 6.138099 5.802377 6.098830 3.704753 0.000000 21 H 4.580540 3.913077 5.219490 2.976177 3.058887 22 H 5.340904 5.723076 7.412852 5.267304 3.911365 23 H 3.064533 4.066682 6.085313 4.541611 4.675102 24 H 5.068295 3.835807 2.502824 1.770616 4.137732 25 H 3.886790 3.085643 1.769839 3.092238 6.019775 26 H 2.576631 1.771828 2.493829 3.837136 7.029179 27 H 1.773243 3.085808 3.912721 4.223751 6.251755 28 H 3.923890 5.312549 6.951502 5.288264 4.406424 29 H 4.119938 4.224338 3.871228 3.080127 4.026439 30 H 4.903413 5.289889 5.634107 3.786085 2.279921 21 22 23 24 25 21 H 0.000000 22 H 2.545766 0.000000 23 H 2.871040 2.382754 0.000000 24 H 4.529290 6.607685 5.852745 0.000000 25 H 5.681415 7.493825 5.947533 2.507973 0.000000 26 H 5.560702 7.176645 5.223318 4.345416 2.491581 27 H 5.478002 6.435957 4.348721 4.450339 2.788007 28 H 3.826405 2.683231 1.770367 6.213852 6.427821 29 H 4.795637 6.049778 4.949376 2.443296 2.725261 30 H 3.904247 4.411910 4.138374 3.838842 4.928138 26 27 28 29 30 26 H 0.000000 27 H 2.455133 0.000000 28 H 6.211751 4.675533 0.000000 29 H 4.402734 3.129931 4.740913 0.000000 30 H 6.054683 4.617633 3.410486 2.399537 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327580 0.7130042 0.6040095 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9410898877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\IRC.chk" B after Tr= -0.000031 -0.000027 -0.000114 Rot= 1.000000 0.000000 0.000009 0.000041 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.843155765801E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.05D-03 Max=7.72D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.47D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.48D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009417 -0.000011652 0.000070260 2 6 0.000023052 0.000009744 0.000010100 3 6 0.000046326 -0.000005335 -0.000108624 4 6 0.000058943 -0.000016740 -0.000120144 5 6 0.000041683 0.000088997 -0.000003764 6 6 -0.000068598 0.000047107 0.000167536 7 1 -0.000008286 -0.000007153 -0.000001047 8 1 0.000002962 0.000008341 -0.000002680 9 1 0.000001425 0.000041267 -0.000000085 10 6 0.000017176 0.000014971 0.000062230 11 6 0.000040776 0.000023850 0.000133829 12 6 -0.000000550 -0.000078358 0.000046158 13 6 -0.000075805 -0.000032675 -0.000116304 14 6 -0.000081371 -0.000076233 -0.000111966 15 6 -0.000006212 0.000012837 -0.000000090 16 1 0.000004563 -0.000015295 0.000018185 17 1 -0.000006768 -0.000020398 -0.000006407 18 1 -0.000007321 -0.000001262 -0.000026959 19 1 -0.000017038 -0.000018356 -0.000017495 20 1 -0.000032777 0.000010426 0.000038443 21 1 0.000017360 0.000013191 -0.000010501 22 1 0.000005298 -0.000008133 -0.000024415 23 1 0.000010809 -0.000001514 -0.000017145 24 1 -0.000007287 0.000007472 -0.000018773 25 1 0.000007165 0.000011691 -0.000001731 26 1 0.000004349 -0.000006167 0.000007058 27 1 0.000011773 0.000012083 0.000022485 28 1 -0.000001890 -0.000010266 -0.000006380 29 1 0.000007094 0.000011021 0.000003083 30 1 0.000003730 -0.000003460 0.000015142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167536 RMS 0.000043746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.066634274 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17823 NET REACTION COORDINATE UP TO THIS POINT = 14.62528 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001410 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.088036 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07960 -14.62528 2 -0.07958 -14.44705 3 -0.07954 -14.26875 4 -0.07949 -14.09040 5 -0.07944 -13.91204 6 -0.07938 -13.73367 7 -0.07930 -13.55529 8 -0.07922 -13.37691 9 -0.07913 -13.19853 10 -0.07903 -13.02014 11 -0.07892 -12.84176 12 -0.07879 -12.66337 13 -0.07866 -12.48498 14 -0.07852 -12.30660 15 -0.07837 -12.12821 16 -0.07820 -11.94983 17 -0.07803 -11.77144 18 -0.07784 -11.59306 19 -0.07764 -11.41467 20 -0.07743 -11.23629 21 -0.07721 -11.05791 22 -0.07698 -10.87953 23 -0.07674 -10.70115 24 -0.07648 -10.52277 25 -0.07621 -10.34439 26 -0.07592 -10.16601 27 -0.07562 -9.98764 28 -0.07531 -9.80926 29 -0.07498 -9.63089 30 -0.07464 -9.45251 31 -0.07427 -9.27414 32 -0.07389 -9.09576 33 -0.07350 -8.91738 34 -0.07308 -8.73901 35 -0.07264 -8.56063 36 -0.07219 -8.38225 37 -0.07171 -8.20387 38 -0.07121 -8.02549 39 -0.07069 -7.84711 40 -0.07014 -7.66873 41 -0.06958 -7.49035 42 -0.06899 -7.31197 43 -0.06837 -7.13359 44 -0.06773 -6.95521 45 -0.06706 -6.77683 46 -0.06636 -6.59845 47 -0.06564 -6.42007 48 -0.06489 -6.24169 49 -0.06410 -6.06332 50 -0.06329 -5.88495 51 -0.06244 -5.70658 52 -0.06156 -5.52822 53 -0.06063 -5.34986 54 -0.05966 -5.17152 55 -0.05864 -4.99319 56 -0.05756 -4.81490 57 -0.05641 -4.63665 58 -0.05516 -4.45846 59 -0.05378 -4.28031 60 -0.05224 -4.10216 61 -0.05050 -3.92397 62 -0.04853 -3.74573 63 -0.04632 -3.56743 64 -0.04388 -3.38910 65 -0.04124 -3.21075 66 -0.03841 -3.03239 67 -0.03545 -2.85402 68 -0.03237 -2.67565 69 -0.02922 -2.49727 70 -0.02603 -2.31890 71 -0.02285 -2.14052 72 -0.01972 -1.96215 73 -0.01667 -1.78377 74 -0.01375 -1.60539 75 -0.01100 -1.42701 76 -0.00848 -1.24864 77 -0.00622 -1.07026 78 -0.00428 -0.89188 79 -0.00269 -0.71350 80 -0.00147 -0.53513 81 -0.00063 -0.35676 82 -0.00015 -0.17841 83 0.00000 0.00000 84 -0.00013 0.17839 85 -0.00047 0.35674 86 -0.00099 0.53509 87 -0.00162 0.71345 88 -0.00232 0.89179 89 -0.00306 1.07014 90 -0.00383 1.24847 91 -0.00459 1.42680 92 -0.00534 1.60513 93 -0.00608 1.78346 94 -0.00680 1.96180 95 -0.00750 2.14014 96 -0.00819 2.31849 97 -0.00885 2.49685 98 -0.00950 2.67521 99 -0.01013 2.85358 100 -0.01074 3.03196 101 -0.01134 3.21034 102 -0.01192 3.38872 103 -0.01248 3.56710 104 -0.01303 3.74549 105 -0.01356 3.92388 106 -0.01407 4.10226 107 -0.01457 4.28065 108 -0.01505 4.45904 109 -0.01551 4.63743 110 -0.01596 4.81582 111 -0.01639 4.99421 112 -0.01680 5.17259 113 -0.01719 5.35098 114 -0.01757 5.52937 115 -0.01793 5.70776 116 -0.01827 5.88615 117 -0.01859 6.06454 118 -0.01890 6.24292 119 -0.01919 6.42131 120 -0.01946 6.59970 121 -0.01971 6.77808 122 -0.01995 6.95646 123 -0.02017 7.13484 124 -0.02038 7.31322 125 -0.02056 7.49159 126 -0.02074 7.66996 127 -0.02090 7.84833 128 -0.02104 8.02669 129 -0.02117 8.20504 130 -0.02129 8.38338 131 -0.02139 8.56170 132 -0.02148 8.74002 133 -0.02157 8.91832 134 -0.02164 9.09661 135 -0.02171 9.27489 136 -0.02177 9.45319 137 -0.02182 9.63149 138 -0.02187 9.80982 139 -0.02191 9.98817 140 -0.02195 10.16653 141 -0.02198 10.34490 142 -0.02201 10.52329 143 -0.02204 10.70167 -------------------------------------------------------------------------- Total number of points: 142 Total number of gradient calculations: 143 Total number of Hessian calculations: 143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848610 -0.805651 -0.857925 2 6 0 0.598392 0.703774 -0.698345 3 6 0 1.665068 1.686771 -0.446833 4 6 0 2.880951 0.947157 0.157374 5 6 0 2.451345 -0.244712 1.031860 6 6 0 1.765858 -1.366346 0.224462 7 1 0 3.535170 0.586562 -0.658719 8 1 0 3.331032 -0.655743 1.559306 9 1 0 1.203038 -2.024147 0.913150 10 6 0 -0.738633 0.583060 -0.649364 11 6 0 -1.959146 1.339641 -0.327480 12 6 0 -2.653414 0.635597 0.861729 13 6 0 -2.758915 -0.889596 0.675148 14 6 0 -1.388073 -1.562181 0.458881 15 6 0 -0.722219 -0.950029 -0.768236 16 1 0 -1.737737 2.393701 -0.073798 17 1 0 -2.085904 0.851969 1.787511 18 1 0 -3.251083 -1.333483 1.560163 19 1 0 -0.753620 -1.415595 1.354906 20 1 0 2.535941 -2.008964 -0.242559 21 1 0 1.756953 0.114564 1.816712 22 1 0 3.486095 1.651828 0.754727 23 1 0 1.308960 2.475721 0.246007 24 1 0 -1.509889 -2.652646 0.338616 25 1 0 -3.416108 -1.110186 -0.187760 26 1 0 -3.661942 1.063005 1.005883 27 1 0 -2.637688 1.366287 -1.204683 28 1 0 1.957976 2.208884 -1.379347 29 1 0 -1.159838 -1.348393 -1.697578 30 1 0 1.219816 -1.085983 -1.859335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538324 0.000000 3 C 2.654763 1.472189 0.000000 4 C 2.869421 2.449809 1.546113 0.000000 5 C 2.540609 2.706782 2.556441 1.539428 0.000000 6 C 1.525544 2.549499 3.127670 2.569091 1.542675 7 H 3.032415 2.939383 2.180054 1.106362 2.173418 8 H 3.468125 3.796392 3.505339 2.176528 1.104987 9 H 2.178774 3.225534 3.979188 3.495031 2.176868 10 C 2.119282 1.343356 2.652730 3.726229 3.699686 11 C 3.573114 2.661366 3.642757 4.880130 4.879591 12 C 4.159156 3.607315 4.633206 5.587700 5.182900 13 C 3.920663 3.961921 5.241006 5.953977 5.262122 14 C 2.703529 3.227967 4.549471 4.961074 4.099410 15 C 1.579998 2.117537 3.571436 4.175992 3.716090 16 H 4.188066 2.950154 3.495424 4.845432 5.072682 17 H 4.284555 3.661541 4.445108 5.228390 4.728673 18 H 4.788866 4.906091 6.108888 6.691112 5.829426 19 H 2.799249 3.245844 4.326777 4.497420 3.427408 20 H 2.161879 3.364638 3.802448 3.002937 2.178047 21 H 2.970785 2.831067 2.757519 2.170250 1.107814 22 H 3.949199 3.368836 2.181996 1.104351 2.178158 23 H 3.492562 2.129906 1.108730 2.194429 3.053418 24 H 3.225774 4.097034 5.433951 5.680748 4.687228 25 H 4.327780 4.434789 5.805897 6.633606 6.055041 26 H 5.225968 4.602596 5.556664 6.598700 6.251646 27 H 4.122115 3.341783 4.380726 5.699671 5.787546 28 H 3.254227 2.139530 1.108142 2.192110 3.475264 29 H 2.243535 2.881185 4.330898 5.003835 4.659247 30 H 1.104175 2.222003 3.143497 3.310610 3.253215 6 7 8 9 10 6 C 0.000000 7 H 2.779266 0.000000 8 H 2.176358 2.550417 0.000000 9 H 1.106237 3.837370 2.611208 0.000000 10 C 3.291843 4.273814 4.793227 3.606808 0.000000 11 C 4.637096 5.555570 5.960495 4.780548 1.471624 12 C 4.893246 6.372813 6.161799 4.684987 2.439785 13 C 4.572087 6.601041 6.158237 4.128065 2.829239 14 C 3.168688 5.486752 4.929758 2.670885 2.500408 15 C 2.710959 4.527524 4.683257 2.772616 1.537779 16 H 5.148018 5.604590 6.136657 5.398111 2.146603 17 H 4.711700 6.136037 5.627475 4.455748 2.797466 18 H 5.191809 7.393459 6.616915 4.553552 3.855847 19 H 2.761901 5.143640 4.159752 2.096185 2.830539 20 H 1.106388 2.812188 2.389580 1.764235 4.196059 21 H 2.174496 3.084249 1.771258 2.386908 3.539628 22 H 3.514224 1.770601 2.448729 4.330155 4.578435 23 H 3.869198 3.056707 3.952163 4.550287 2.928564 24 H 3.521096 6.077809 5.377008 2.843426 3.469976 25 H 5.204644 7.170845 6.984458 4.835683 3.201411 26 H 5.997781 7.402454 7.222331 5.762563 3.393513 27 H 5.375961 6.245816 6.881414 5.543594 2.127965 28 H 3.923184 2.374610 4.327476 4.872784 3.232318 29 H 3.500608 5.183278 5.590614 3.585488 2.237560 30 H 2.172320 3.098346 4.040970 2.926962 2.843459 11 12 13 14 15 11 C 0.000000 12 C 1.546578 0.000000 13 C 2.571846 1.540181 0.000000 14 C 3.060238 2.567801 1.542190 0.000000 15 C 2.639477 2.983372 2.497026 1.524437 0.000000 16 H 1.106535 2.191941 3.519057 4.006871 3.562871 17 H 2.174185 1.107229 2.173326 2.842595 3.411550 18 H 3.518222 2.173084 1.105675 2.176219 3.458848 19 H 3.446018 2.838984 2.181732 1.107646 2.173814 20 H 5.605905 5.928116 5.489141 4.011174 3.466019 21 H 4.461812 4.542555 4.764931 3.813970 3.736523 22 H 5.560512 6.223966 6.742798 5.845930 5.176774 23 H 3.507148 4.411981 5.296898 4.860448 4.109761 24 H 4.072329 3.520488 2.186702 1.103819 2.178175 25 H 2.853753 2.175060 1.106875 2.176090 2.760369 26 H 2.180344 1.104802 2.176579 3.515863 3.980172 27 H 1.109330 2.191852 2.938957 3.592340 3.037240 28 H 4.147994 5.363075 6.005880 5.366196 4.187557 29 H 3.121151 3.566095 2.897821 2.179016 1.101762 30 H 4.282059 5.036858 4.721491 3.521644 2.231700 16 17 18 19 20 16 H 0.000000 17 H 2.441849 0.000000 18 H 4.341882 2.487072 0.000000 19 H 4.185740 2.665329 2.507229 0.000000 20 H 6.138099 5.802377 6.098830 3.704753 0.000000 21 H 4.580540 3.913077 5.219490 2.976177 3.058887 22 H 5.340904 5.723076 7.412852 5.267304 3.911365 23 H 3.064533 4.066682 6.085313 4.541611 4.675102 24 H 5.068295 3.835807 2.502824 1.770616 4.137732 25 H 3.886790 3.085643 1.769839 3.092238 6.019775 26 H 2.576631 1.771828 2.493829 3.837136 7.029179 27 H 1.773243 3.085808 3.912721 4.223751 6.251755 28 H 3.923890 5.312549 6.951502 5.288264 4.406424 29 H 4.119938 4.224338 3.871228 3.080127 4.026439 30 H 4.903413 5.289889 5.634107 3.786085 2.279921 21 22 23 24 25 21 H 0.000000 22 H 2.545766 0.000000 23 H 2.871040 2.382754 0.000000 24 H 4.529290 6.607685 5.852745 0.000000 25 H 5.681415 7.493825 5.947533 2.507973 0.000000 26 H 5.560702 7.176645 5.223318 4.345416 2.491581 27 H 5.478002 6.435957 4.348721 4.450339 2.788007 28 H 3.826405 2.683231 1.770367 6.213852 6.427821 29 H 4.795637 6.049778 4.949376 2.443296 2.725261 30 H 3.904247 4.411910 4.138374 3.838842 4.928138 26 27 28 29 30 26 H 0.000000 27 H 2.455133 0.000000 28 H 6.211751 4.675533 0.000000 29 H 4.402734 3.129931 4.740913 0.000000 30 H 6.054683 4.617633 3.410486 2.399537 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327580 0.7130042 0.6040095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.11738 -1.05418 -1.00487 -0.96513 -0.93211 Alpha occ. eigenvalues -- -0.85988 -0.81605 -0.79870 -0.73475 -0.70515 Alpha occ. eigenvalues -- -0.68586 -0.60606 -0.60106 -0.58933 -0.56086 Alpha occ. eigenvalues -- -0.54475 -0.52378 -0.51697 -0.51051 -0.50740 Alpha occ. eigenvalues -- -0.47438 -0.46753 -0.46104 -0.45166 -0.43989 Alpha occ. eigenvalues -- -0.43574 -0.42678 -0.41780 -0.40704 -0.40122 Alpha occ. eigenvalues -- -0.38788 -0.37115 -0.32117 Alpha virt. eigenvalues -- 0.05827 0.13398 0.13710 0.15145 0.15696 Alpha virt. eigenvalues -- 0.15942 0.16236 0.16584 0.16964 0.17730 Alpha virt. eigenvalues -- 0.17968 0.18469 0.19262 0.19911 0.21076 Alpha virt. eigenvalues -- 0.21260 0.21432 0.21762 0.22360 0.22557 Alpha virt. eigenvalues -- 0.22623 0.22911 0.23150 0.23420 0.23847 Alpha virt. eigenvalues -- 0.23917 0.24165 0.24189 0.24296 0.24404 Alpha virt. eigenvalues -- 0.24606 0.25127 0.25369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239676 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245055 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265996 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868900 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866006 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.061239 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.253033 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239893 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.248788 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264474 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.117882 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864233 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867519 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877362 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859544 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872751 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865193 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878050 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859715 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874325 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.869341 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.878328 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.857793 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.858933 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873627 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873657 Mulliken charges: 1 1 C -0.115219 2 C -0.045261 3 C -0.258525 4 C -0.239676 5 C -0.245055 6 C -0.265996 7 H 0.131100 8 H 0.120317 9 H 0.133994 10 C -0.061239 11 C -0.253033 12 C -0.239893 13 C -0.248788 14 C -0.264474 15 C -0.117882 16 H 0.135767 17 H 0.132481 18 H 0.122638 19 H 0.140456 20 H 0.127249 21 H 0.134807 22 H 0.121950 23 H 0.140285 24 H 0.125675 25 H 0.130659 26 H 0.121672 27 H 0.142207 28 H 0.141067 29 H 0.126373 30 H 0.126343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011124 2 C -0.045261 3 C 0.022827 4 C 0.013375 5 C 0.010070 6 C -0.004754 10 C -0.061239 11 C 0.024942 12 C 0.014260 13 C 0.004509 14 C 0.001657 15 C 0.008491 APT charges: 1 1 C -0.115219 2 C -0.045261 3 C -0.258525 4 C -0.239676 5 C -0.245055 6 C -0.265996 7 H 0.131100 8 H 0.120317 9 H 0.133994 10 C -0.061239 11 C -0.253033 12 C -0.239893 13 C -0.248788 14 C -0.264474 15 C -0.117882 16 H 0.135767 17 H 0.132481 18 H 0.122638 19 H 0.140456 20 H 0.127249 21 H 0.134807 22 H 0.121950 23 H 0.140285 24 H 0.125675 25 H 0.130659 26 H 0.121672 27 H 0.142207 28 H 0.141067 29 H 0.126373 30 H 0.126343 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011124 2 C -0.045261 3 C 0.022827 4 C 0.013375 5 C 0.010070 6 C -0.004754 10 C -0.061239 11 C 0.024942 12 C 0.014260 13 C 0.004509 14 C 0.001657 15 C 0.008491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0144 Y= 0.0330 Z= 0.6043 Tot= 0.6054 N-N= 4.199410898877D+02 E-N=-7.559619312852D+02 KE=-4.370724459214D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.404 1.914 55.064 -1.336 0.507 46.967 This type of calculation cannot be archived. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 54 minutes 5.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:50:20 2017.